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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:05:24 UTC

Update Date

2021-09-26 23:13:28 UTC

HMDB ID

HMDB0257231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rilmazafone

Description

Rilmazafone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review a significant number of articles have been published on Rilmazafone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rilmazafone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rilmazafone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112120052D          

 32 34  0  0  0  0            999 V2000
   -1.4385   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -7.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -5.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -4.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -5.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -5.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -4.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.5035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -2.6076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0257231
     RDKit          3D
Rilmazafone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.0396   -5.2127   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -4.1406   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -4.5065   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -2.8215   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.5926   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.7364   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4366   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.2239    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    1.6536    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    2.3305    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    3.7020    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    4.4357    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    4.3325    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.7476    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -0.6943    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.4886    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.7515    2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.5674    3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.1047    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.1406    3.9902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.1558    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.0266    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2767   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.3237   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.5337   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.7272   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.9415   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.9690   -2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.2218   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.4328   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -1.9962   -0.4139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.8521    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -6.1489   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -5.4269   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -4.9753   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.5931   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.1650    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -4.0115   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.1590    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.8052    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.7712   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    4.2697   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    3.7874    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    6.2554   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    6.1476    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.1131    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.7802    4.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.5244    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.5289   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.8715   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    1.1644   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.9821   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15 32  1  0
 32  6  2  0
 22 16  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END


  Mrv1652309112120052D          

 32 34  0  0  0  0            999 V2000
   -1.4385   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -7.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -5.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -4.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -5.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -5.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -4.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.5035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -2.6076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257231

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)

> <INCHI_KEY>
KYHFRCPLIGODFH-UHFFFAOYSA-N

> <FORMULA>
C21H20Cl2N6O3

> <MOLECULAR_WEIGHT>
475.33

> <EXACT_MASS>
474.0973939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.745141868721795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-aminoacetamido)methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.981454910666666

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.015310626656895

> <JCHEM_PKA_STRONGEST_BASIC>
7.938747243671644

> <JCHEM_POLAR_SURFACE_AREA>
123.21000000000001

> <JCHEM_REFRACTIVITY>
122.91549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilmazafone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257231
     RDKit          3D
Rilmazafone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.0396   -5.2127   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -4.1406   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -4.5065   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -2.8215   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.5926   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.7364   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4366   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.2239    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    1.6536    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    2.3305    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    3.7020    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    4.4357    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    4.3325    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.7476    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -0.6943    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.4886    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.7515    2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.5674    3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.1047    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.1406    3.9902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.1558    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.0266    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2767   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.3237   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.5337   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.7272   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.9415   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.9690   -2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.2218   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.4328   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -1.9962   -0.4139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.8521    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -6.1489   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -5.4269   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -4.9753   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.5931   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.1650    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -4.0115   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.1590    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.8052    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.7712   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    4.2697   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    3.7874    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    6.2554   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    6.1476    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.1131    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.7802    4.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.5244    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.5289   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.8715   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    1.1644   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.9821   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15 32  1  0
 32  6  2  0
 22 16  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.685 -15.370   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.059 -13.963   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.527 -13.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.964 -12.717   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.496 -12.878   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.338 -11.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.108  -9.976   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -2.077  -8.832   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.670  -9.458   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.831 -10.990   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.663  -8.688   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.997  -9.458   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.331  -8.688   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.331  -7.148   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.664  -9.458   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.998  -8.688   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.397  -7.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.862  -6.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.182  -5.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.038  -4.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.573  -4.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.253  -6.295   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -3.358  -2.807   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -5.007  -7.880   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.686  -9.387   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.471  -7.404   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.616  -8.435   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.080  -7.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.400  -6.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.256  -5.422   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.791  -5.898   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -5.647  -4.868   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    8   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0257231
HETATM    1  C1  UNL     1      -3.040  -5.213  -1.720  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.298  -4.141  -1.041  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.058  -4.506  -0.395  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.810  -2.821  -1.039  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.897  -2.593  -1.620  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.111  -1.736  -0.383  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.450  -0.437  -0.282  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.514   0.224   0.415  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.466   1.654   0.779  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.671   2.331   0.344  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.901   3.702   0.564  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.069   4.436   1.156  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.155   4.332   0.094  1.00  0.00           C  
HETATM   14  N4  UNL     1      -4.198   5.748   0.417  1.00  0.00           N  
HETATM   15  N5  UNL     1      -0.561  -0.694   0.757  1.00  0.00           N  
HETATM   16  C9  UNL     1       0.633  -0.489   1.505  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.652  -0.751   2.883  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.773  -0.567   3.661  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.909  -0.105   3.030  1.00  0.00           C  
HETATM   20 CL1  UNL     1       4.352   0.141   3.990  1.00  0.00          CL  
HETATM   21  C13 UNL     1       2.898   0.156   1.678  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.775  -0.027   0.890  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.833   0.277  -0.543  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.797   0.324  -1.247  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.105   0.534  -1.185  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.397   1.727  -1.810  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.636   1.941  -2.398  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.601   0.969  -2.371  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.323  -0.222  -1.753  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.080  -0.433  -1.165  1.00  0.00           C  
HETATM   31 CL2  UNL     1       3.831  -1.996  -0.414  1.00  0.00          CL  
HETATM   32  N6  UNL     1      -0.953  -1.852   0.263  1.00  0.00           N  
HETATM   33  H1  UNL     1      -2.960  -6.149  -1.112  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.644  -5.427  -2.711  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.115  -4.975  -1.780  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.879  -5.593  -0.457  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.087  -4.165   0.662  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.183  -4.011  -0.868  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.634   2.159   0.205  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.295   1.805   1.875  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.389   1.771  -0.155  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.253   4.270  -1.025  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.994   3.787   0.529  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.410   6.255  -0.031  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.102   6.148   0.140  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.253  -1.113   3.349  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.759  -0.780   4.735  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.797   0.524   1.185  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.680   2.529  -1.863  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.860   2.872  -2.883  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.574   1.164  -2.844  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.086  -0.982  -1.736  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4
CONECT    3   36   37   38
CONECT    4    5    5    6
CONECT    6    7   32   32
CONECT    7    8    8
CONECT    8    9   15
CONECT    9   10   39   40
CONECT   10   11   41
CONECT   11   12   12   13
CONECT   13   14   42   43
CONECT   14   44   45
CONECT   15   16   32
CONECT   16   17   17   22
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20   21
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29   51
CONECT   29   30   30   52
CONECT   30   31
END

HMDB0257231
     RDKit          3D
Rilmazafone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.0396   -5.2127   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -4.1406   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -4.5065   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -2.8215   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.5926   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.7364   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4366   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.2239    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    1.6536    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    2.3305    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    3.7020    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    4.4357    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    4.3325    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.7476    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -0.6943    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.4886    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.7515    2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.5674    3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.1047    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.1406    3.9902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.1558    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.0266    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2767   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.3237   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.5337   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.7272   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.9415   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.9690   -2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.2218   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.4328   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -1.9962   -0.4139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.8521    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -6.1489   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -5.4269   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -4.9753   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.5931   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.1650    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -4.0115   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.1590    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.8052    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.7712   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    4.2697   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    3.7874    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    6.2554   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    6.1476    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.1131    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.7802    4.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.5244    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.5289   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.8715   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    1.1644   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.9821   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15 32  1  0
 32  6  2  0
 22 16  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-({1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl}methyl)ethanimidate	HMDB
1-(2-(2-Chlorobenzoyl)-4-chlorophenyl)-5-glycylaminomethyl-3-dimethylaminocarbonyl-1H-1,2,4-triazole hydrochloride	HMDB
Rilmazafone hydrochloride	HMDB

Chemical Formula

C₂₁H₂₀Cl₂N₆O₃

Average Molecular Weight

475.33

Monoisotopic Molecular Weight

474.0973939

IUPAC Name

5-[(2-aminoacetamido)methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide

Traditional Name

rilmazafone

CAS Registry Number

Not Available

SMILES

CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)

InChI Key

KYHFRCPLIGODFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Alpha-amino acid amide
Phenyltriazole
Phenyl-1,2,4-triazole
Alpha-amino acid or derivatives
Benzoyl
2-heteroaryl carboxamide
Aryl ketone
Chlorobenzene
Halobenzene
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous amide
Azole
Tertiary carboxylic acid amide
Triazole
1,2,4-triazole
Vinylogous halide
Amino acid or derivatives
Ketone
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	1.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.92 m³·mol⁻¹	ChemAxon
Polarizability	46.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.578	30932474
DeepCCS	[M-H]-	196.183	30932474
DeepCCS	[M-2H]-	229.068	30932474
DeepCCS	[M+Na]+	204.634	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	207.3	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.73 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8057 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1717.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	381.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	510.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	660.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	917.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	420.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1368.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	46.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rilmazafone	CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	4630.4	Standard polar	33892256
Rilmazafone	CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	3709.3	Standard non polar	33892256
Rilmazafone	CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	3981.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rilmazafone,1TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C)=N1	3820.9	Semi standard non polar	33892256
Rilmazafone,1TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C)=N1	3298.7	Standard non polar	33892256
Rilmazafone,1TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C)=N1	5717.1	Standard polar	33892256
Rilmazafone,1TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C)=N1	3743.8	Semi standard non polar	33892256
Rilmazafone,1TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C)=N1	3335.7	Standard non polar	33892256
Rilmazafone,1TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C)=N1	5935.8	Standard polar	33892256
Rilmazafone,2TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=N1	3754.7	Semi standard non polar	33892256
Rilmazafone,2TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=N1	3393.8	Standard non polar	33892256
Rilmazafone,2TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)=N1	5126.9	Standard polar	33892256
Rilmazafone,2TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)=N1	3848.3	Semi standard non polar	33892256
Rilmazafone,2TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)=N1	3457.8	Standard non polar	33892256
Rilmazafone,2TMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)=N1	5303.0	Standard polar	33892256
Rilmazafone,3TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	3871.7	Semi standard non polar	33892256
Rilmazafone,3TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	3509.7	Standard non polar	33892256
Rilmazafone,3TMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	4822.2	Standard polar	33892256
Rilmazafone,1TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C(C)(C)C)=N1	3946.2	Semi standard non polar	33892256
Rilmazafone,1TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C(C)(C)C)=N1	3502.7	Standard non polar	33892256
Rilmazafone,1TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN[Si](C)(C)C(C)(C)C)=N1	5610.5	Standard polar	33892256
Rilmazafone,1TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)=N1	3915.7	Semi standard non polar	33892256
Rilmazafone,1TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)=N1	3485.8	Standard non polar	33892256
Rilmazafone,1TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)=N1	5800.0	Standard polar	33892256
Rilmazafone,2TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4073.4	Semi standard non polar	33892256
Rilmazafone,2TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3716.3	Standard non polar	33892256
Rilmazafone,2TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5078.3	Standard polar	33892256
Rilmazafone,2TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4223.8	Semi standard non polar	33892256
Rilmazafone,2TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3764.7	Standard non polar	33892256
Rilmazafone,2TBDMS,isomer #2	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5183.4	Standard polar	33892256
Rilmazafone,3TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4388.9	Semi standard non polar	33892256
Rilmazafone,3TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3923.9	Standard non polar	33892256
Rilmazafone,3TBDMS,isomer #1	CN(C)C(=O)C1=NN(C2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2Cl)C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4833.6	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rilmazafone

METLIN ID

Not Available

PubChem Compound

5069

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Rilmazafone (HMDB0257231)

MOL for HMDB0257231 (Rilmazafone)

3D MOL for HMDB0257231 (Rilmazafone)

3D SDF for HMDB0257231 (Rilmazafone)

3D-SDF for HMDB0257231 (Rilmazafone)

PDB for HMDB0257231 (Rilmazafone)

3D PDB for HMDB0257231 (Rilmazafone)

SMILES for HMDB0257231 (Rilmazafone)

INCHI for HMDB0257231 (Rilmazafone)

Structure for HMDB0257231 (Rilmazafone)

3D Structure for HMDB0257231 (Rilmazafone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized