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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:15:23 UTC

Update Date

2021-09-26 23:06:50 UTC

HMDB ID

HMDB0253555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ioxilan

Description

Ioxilan, also known as oxilan-300, belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on Ioxilan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ioxilan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ioxilan 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


  Mrv1572009291518172D          

 32 32  0  0  0  0            999 V2000
   -0.0026    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.2385    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2381    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.2369    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0253555
     RDKit          3D
Ioxilan
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9503   -3.5744    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.4130    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.5245    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.2298    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -3.2102   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -3.0141   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -3.0447   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -4.2204   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -5.3841   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.0521    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    0.1801    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.2579    0.9161 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.3449    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.6650    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    3.6446    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    2.9815   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.3198   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    5.0304    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    5.2557    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.2720   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0965   -0.6391 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.0859   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.0375   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -1.1874   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.8626   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.5051   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    1.6097   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    1.8618    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    1.1284   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    0.8834   -1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.0770    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.9033    0.0673 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -3.7153    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -4.4862    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -3.4625    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -4.2163    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -3.1284   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0947   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -3.9998   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -4.2784   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -4.2019   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.8247   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    2.2382   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    4.9271   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    4.3502   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    6.0547    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    4.5270    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    6.1369    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.7911    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    0.2654   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.3497    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    2.5031   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.0257    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.8481   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.1784    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    1.7992   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END


  Mrv1572009291518172D          

 32 32  0  0  0  0            999 V2000
   -0.0026    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.2385    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2381    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.2369    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

> <INCHI_KEY>
UUMLTINZBQPNGF-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O8

> <MOLECULAR_WEIGHT>
791.116

> <EXACT_MASS>
790.86975

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
57.05098868005005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.3204875129999998

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65958077717681

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.736321602491788

> <JCHEM_PKA_STRONGEST_BASIC>
-1.661769434150305

> <JCHEM_POLAR_SURFACE_AREA>
179.66

> <JCHEM_REFRACTIVITY>
142.87649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxilan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253555
     RDKit          3D
Ioxilan
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9503   -3.5744    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.4130    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.5245    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.2298    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -3.2102   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -3.0141   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -3.0447   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -4.2204   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -5.3841   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.0521    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    0.1801    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.2579    0.9161 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.3449    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.6650    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    3.6446    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    2.9815   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.3198   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    5.0304    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    5.2557    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.2720   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0965   -0.6391 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.0859   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.0375   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -1.1874   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.8626   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.5051   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    1.6097   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    1.8618    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    1.1284   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    0.8834   -1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.0770    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.9033    0.0673 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -3.7153    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -4.4862    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -3.4625    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -4.2163    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -3.1284   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0947   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -3.9998   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -4.2784   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -4.2019   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.8247   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    2.2382   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    4.9271   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    4.3502   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    6.0547    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    4.5270    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    6.1369    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.7911    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    0.2654   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.3497    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    2.5031   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.0257    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.8481   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.1784    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    1.7992   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 29-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-15         0                                  
HETATM    1  C   UNK     0      -0.005   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.005   0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.329  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.662   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.662   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.329   2.311   0.000  0.00  0.00           C+0
HETATM    7  I   UNK     0       3.998   2.312   0.000  0.00  0.00           I+0
HETATM    8  I   UNK     0      -1.339   2.311   0.000  0.00  0.00           I+0
HETATM    9  I   UNK     0       1.329  -2.309   0.000  0.00  0.00           I+0
HETATM   10  N   UNK     0       3.998  -0.769   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.339  -0.769   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.672   0.001   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.006  -0.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.340   0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.673  -0.769   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.007   0.001   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.339  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.340   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.329   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.665   4.622   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -0.003   4.619   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.000   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.334   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.334   0.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.673  -0.768   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.333   1.539   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.999  -2.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.336  -3.082   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.671  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.337  -4.622   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.007  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   19                                                  
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    3                                                            
CONECT   10    4   25   28                                                  
CONECT   11    2   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11                                                            
CONECT   18   14                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0253555
HETATM    1  C1  UNL     1      -2.950  -3.574   2.399  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.156  -2.413   1.939  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.927  -1.524   2.820  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.650  -2.230   0.631  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.884  -3.210  -0.379  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.143  -3.014  -1.186  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.296  -3.045  -0.409  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.232  -4.220  -2.130  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.299  -5.384  -1.342  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.902  -1.052   0.364  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.549   0.180   0.382  1.00  0.00           C  
HETATM   12  I1  UNL     1      -3.598   0.258   0.916  1.00  0.00           I  
HETATM   13  C8  UNL     1      -0.871   1.345   0.126  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.449   2.665   0.044  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.686   3.645   0.353  1.00  0.00           O  
HETATM   16  N2  UNL     1      -2.746   2.981  -0.341  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.302   4.320  -0.391  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.360   5.030   0.905  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.188   5.256   1.565  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.529   1.272  -0.159  1.00  0.00           C  
HETATM   21  I2  UNL     1       1.511   3.097  -0.639  1.00  0.00           I  
HETATM   22  C13 UNL     1       1.178   0.086  -0.178  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.599  -0.037  -0.391  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.965  -1.187  -0.883  1.00  0.00           O  
HETATM   25  N3  UNL     1       3.627   0.863  -0.153  1.00  0.00           N  
HETATM   26  C15 UNL     1       5.013   0.505  -0.468  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.961   1.610  -0.135  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.844   1.862   1.251  1.00  0.00           O  
HETATM   29  C17 UNL     1       7.387   1.128  -0.378  1.00  0.00           C  
HETATM   30  O8  UNL     1       7.492   0.883  -1.755  1.00  0.00           O  
HETATM   31  C18 UNL     1       0.431  -1.077   0.089  1.00  0.00           C  
HETATM   32  I3  UNL     1       1.468  -2.903   0.067  1.00  0.00           I  
HETATM   33  H1  UNL     1      -2.806  -3.715   3.516  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.509  -4.486   1.963  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.031  -3.463   2.278  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.946  -4.216   0.061  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.037  -3.128  -1.110  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.080  -2.095  -1.814  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.488  -4.000  -0.238  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.277  -4.278  -2.692  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.127  -4.202  -2.753  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.426  -5.825  -1.283  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.429   2.238  -0.672  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.631   4.927  -1.069  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.294   4.350  -0.865  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.797   6.055   0.686  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.093   4.527   1.579  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.184   6.137   2.011  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.503   1.791   0.269  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.138   0.265  -1.543  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.253  -0.350   0.194  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.726   2.503  -0.725  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.561   1.026   1.728  1.00  0.00           H  
HETATM   54  H22 UNL     1       8.139   1.848  -0.027  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.578   0.178   0.150  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.438   1.799  -2.179  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5   10
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9   40   41
CONECT    9   42
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   13   14   20   20
CONECT   14   15   15   16
CONECT   16   17   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   48
CONECT   20   21   22
CONECT   22   23   31   31
CONECT   23   24   24   25
CONECT   25   26   49
CONECT   26   27   50   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   54   55
CONECT   30   56
CONECT   31   32
END

HMDB0253555
     RDKit          3D
Ioxilan
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9503   -3.5744    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.4130    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.5245    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.2298    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -3.2102   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -3.0141   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -3.0447   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -4.2204   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -5.3841   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.0521    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    0.1801    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.2579    0.9161 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.3449    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.6650    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    3.6446    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    2.9815   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.3198   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    5.0304    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    5.2557    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.2720   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0965   -0.6391 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.0859   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.0375   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -1.1874   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.8626   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.5051   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    1.6097   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    1.8618    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    1.1284   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    0.8834   -1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.0770    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.9033    0.0673 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -3.7153    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -4.4862    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -3.4625    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -4.2163    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -3.1284   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0947   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -3.9998   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -4.2784   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -4.2019   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -5.8247   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    2.2382   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    4.9271   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    4.3502   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    6.0547    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    4.5270    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    6.1369    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.7911    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    0.2654   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.3497    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    2.5031   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.0257    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.8481   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.1784    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    1.7992   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
 31 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxilan-300	Kegg
Oxilan	MeSH
5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-Hydroxyethyl)-n'-(2,3-dihydroxypropyl)isophthalamide	MeSH

Chemical Formula

C₁₈H₂₄I₃N₃O₈

Average Molecular Weight

791.116

Monoisotopic Molecular Weight

790.86975

IUPAC Name

N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Traditional Name

ioxilan

CAS Registry Number

Not Available

SMILES

CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I

InChI Identifier

InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

InChI Key

UUMLTINZBQPNGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
Acetanilide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Anilide
N-acylethanolamine
Benzoyl
Halobenzene
Iodobenzene
Aryl iodide
Aryl halide
Acetamide
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Organohalogen compound
Primary alcohol
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	-2.5	ALOGPS
logP	-1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.88 m³·mol⁻¹	ChemAxon
Polarizability	57.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.905	30932474
DeepCCS	[M-H]-	219.547	30932474
DeepCCS	[M-2H]-	252.742	30932474
DeepCCS	[M+Na]+	227.999	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	244.5	32859911
AllCCS	[M+Na-2H]-	247.5	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ioxilan	CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	6034.1	Standard polar	33892256
Ioxilan	CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	3672.3	Standard non polar	33892256
Ioxilan	CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	5276.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxilan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 10V, Positive-QTOF	splash10-006x-3000000900-7869d9eb674fede77b1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 20V, Positive-QTOF	splash10-070x-6000002900-ba7f0b879866cae93a52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 40V, Positive-QTOF	splash10-006x-9000018300-e320297db0c6d20f3561	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 10V, Negative-QTOF	splash10-0079-0000000900-792eae1ae2f41d344979	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 20V, Negative-QTOF	splash10-007p-5600003900-6686f745fa0b45fd30fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 40V, Negative-QTOF	splash10-000f-9200007100-7f2c612f39b6924b578f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 10V, Positive-QTOF	splash10-0006-0000000900-90016d99b8de94291965	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 20V, Positive-QTOF	splash10-05gm-0000001900-aa305af9cbf19438941b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 40V, Positive-QTOF	splash10-0ads-3000009600-a8aa95a1eca9ee6e03f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 10V, Negative-QTOF	splash10-00ks-0000009600-ba097b1f0927793573b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 20V, Negative-QTOF	splash10-002b-0000009700-b835ad76d957fb0b5ecb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxilan 40V, Negative-QTOF	splash10-000l-0000019000-2ca70ef5dac055680035	2021-10-12	Wishart Lab	View Spectrum

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

DB09135

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ioxilan

METLIN ID

Not Available

PubChem Compound

Not Available

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 Ioxilan (HMDB0253555)

MOL for HMDB0253555 (Ioxilan)

3D MOL for HMDB0253555 (Ioxilan)

3D SDF for HMDB0253555 (Ioxilan)

3D-SDF for HMDB0253555 (Ioxilan)

PDB for HMDB0253555 (Ioxilan)

3D PDB for HMDB0253555 (Ioxilan)

SMILES for HMDB0253555 (Ioxilan)

INCHI for HMDB0253555 (Ioxilan)

Structure for HMDB0253555 (Ioxilan)

3D Structure for HMDB0253555 (Ioxilan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra