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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:35:53 UTC

Update Date

2021-09-26 23:13:00 UTC

HMDB ID

HMDB0256960

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyridaben

Description

Pyridaben, also known as sanmite, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Pyridaben. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyridaben is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyridaben 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

HMDB0256960
     RDKit          3D
Pyridaben
 49 50  0  0  0  0  0  0  0  0999 V2000
   -6.5514    0.4461    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.3029    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    0.4533   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.7009    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.2767    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.9006   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.0182   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.0099    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.1655    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.2406   -1.3598 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.1031   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0726   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.1373   -0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.1094   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    0.3451   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2048    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    1.2158   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.8869    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.0356   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -2.0128    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.1942   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.7355   -0.3547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -1.1811    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3027    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.0287    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6451    0.4007    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416    1.5136    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    1.5011   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.2740   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    0.0535   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -2.3858   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7171   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -2.0416    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    1.7518   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.9580   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.2453    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.4457    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9267   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.0676    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    1.4069    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.5592    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.8000   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.1712   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    1.4997   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -0.5518    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.6358   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.2575    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.0083    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.2001    0.9731 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 21 11  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
M  END

 
  Mrv1652307282022242D          
 
 24 25  0  0  0  0            999 V2000
    6.3114   -9.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -9.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -9.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -9.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969  -11.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259  -12.0039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -8.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696  -11.1790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986  -12.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -12.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -12.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0543  -12.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7651  -12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541  -13.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687  -12.8362    0.0000 C   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
  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
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256960

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

> <INCHI_KEY>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN2OS

> <MOLECULAR_WEIGHT>
364.933

> <EXACT_MASS>
364.137611829

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.973746271179444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.204899277333333

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122332732467635

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
105.52759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridaben

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256960
     RDKit          3D
Pyridaben
 49 50  0  0  0  0  0  0  0  0999 V2000
   -6.5514    0.4461    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.3029    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    0.4533   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.7009    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.2767    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.9006   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.0182   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.0099    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.1655    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.2406   -1.3598 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.1031   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0726   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.1373   -0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.1094   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    0.3451   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2048    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    1.2158   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.8869    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.0356   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -2.0128    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.1942   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.7355   -0.3547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -1.1811    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3027    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.0287    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6451    0.4007    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416    1.5136    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    1.5011   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.2740   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    0.0535   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -2.3858   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7171   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -2.0416    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    1.7518   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.9580   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.2453    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.4457    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9267   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.0676    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    1.4069    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.5592    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.8000   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.1712   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    1.4997   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -0.5518    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.6358   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.2575    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.0083    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.2001    0.9731 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 21 11  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  N   UNK     0      11.781 -18.557   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.781 -20.097   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.115 -20.867   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.449 -20.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.449 -18.557   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.115 -17.787   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.448 -17.787   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.448 -20.867   0.000  0.00  0.00           O+0
HETATM    9 Cl   UNK     0      13.115 -22.407   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       9.132 -18.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.448 -16.248   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.114 -17.017   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      15.810 -20.867   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      17.144 -20.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.477 -20.867   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.477 -22.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.811 -23.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.145 -22.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.145 -20.867   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.811 -20.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.501 -23.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.828 -22.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.501 -24.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.835 -23.961   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1   10   11   12                                             
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0256960
HETATM    1  C1  UNL     1      -6.551   0.446   1.375  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.060  -0.303   0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.476   0.453  -1.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.612  -1.701   0.084  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.583  -0.277   0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.982   0.901  -0.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.605   1.018  -0.217  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.799  -0.010   0.208  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.358   0.166   0.268  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.423  -0.241  -1.360  1.00  0.00           S  
HETATM   11  C10 UNL     1       2.211  -0.103  -1.094  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.894   1.073  -1.275  1.00  0.00           C  
HETATM   13  N1  UNL     1       4.194   1.137  -0.932  1.00  0.00           N  
HETATM   14  N2  UNL     1       4.848   0.109  -0.426  1.00  0.00           N  
HETATM   15  C12 UNL     1       6.223   0.345  -0.032  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.096   1.205   1.263  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.900   1.216  -1.039  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.971  -0.887   0.355  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.198  -1.036  -0.251  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.794  -2.013   0.225  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.862  -1.194  -0.576  1.00  0.00           C  
HETATM   22 CL1  UNL     1       2.027  -2.736  -0.355  1.00  0.00          CL  
HETATM   23  C18 UNL     1      -2.415  -1.181   0.634  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.790  -1.303   0.632  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.109   0.029   2.305  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.645   0.401   1.397  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.242   1.514   1.284  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.580   1.501  -0.806  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.711   0.274  -1.887  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.441   0.053  -1.461  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.822  -2.386  -0.303  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.480  -1.717  -0.606  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.897  -2.042   1.094  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.573   1.752  -0.580  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.144   1.958  -0.554  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.138   1.245   0.531  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.152  -0.446   1.062  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.364   1.927  -1.694  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.486   2.068   0.962  1.00  0.00           H  
HETATM   40  H16 UNL     1       7.114   1.407   1.580  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.497   0.559   1.938  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.946   0.800  -2.047  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.301   2.171  -1.087  1.00  0.00           H  
HETATM   44  H20 UNL     1       7.907   1.500  -0.651  1.00  0.00           H  
HETATM   45  H21 UNL     1       8.038  -0.552   0.529  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.991  -1.636  -0.432  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.650  -1.257   1.354  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.787  -2.008   0.961  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.287  -2.200   0.973  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31   32   33
CONECT    5    6    6   24
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   23
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   21   21
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15   19
CONECT   15   16   17   18
CONECT   16   39   40   41
CONECT   17   42   43   44
CONECT   18   45   46   47
CONECT   19   20   20   21
CONECT   21   22
CONECT   23   24   24   48
CONECT   24   49
END

HMDB0256960
     RDKit          3D
Pyridaben
 49 50  0  0  0  0  0  0  0  0999 V2000
   -6.5514    0.4461    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.3029    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    0.4533   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.7009    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.2767    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.9006   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.0182   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.0099    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.1655    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.2406   -1.3598 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.1031   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0726   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.1373   -0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.1094   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    0.3451   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2048    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    1.2158   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.8869    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.0356   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -2.0128    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.1942   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.7355   -0.3547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -1.1811    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3027    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.0287    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6451    0.4007    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416    1.5136    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    1.5011   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.2740   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    0.0535   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -2.3858   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7171   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -2.0416    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    1.7518   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.9580   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.2453    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.4457    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9267   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.0676    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    1.4069    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.5592    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.8000   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.1712   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    1.4997   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -0.5518    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.6358   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.2575    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.0083    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.2001    0.9731 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 21 11  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone	ChEBI
Sanmite	ChEBI
2-Tert-butyl-5-(4-tert-butyl-benzylthio)-4-chloropyridazin-3(2H)-one	MeSH

Chemical Formula

C₁₉H₂₅ClN₂OS

Average Molecular Weight

364.933

Monoisotopic Molecular Weight

364.137611829

IUPAC Name

2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one

Traditional Name

pyridaben

CAS Registry Number

Not Available

SMILES

CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

InChI Identifier

InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

InChI Key

DWFZBUWUXWZWKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Pyridazinone
Alkylarylthioether
Aryl chloride
Aryl halide
Pyridazine
Vinylogous thioester
Heteroaromatic compound
Lactam
Azacycle
Thioether
Sulfenyl compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:38626 )
pyridazinone (CHEBI:38626 )
organochlorine acaricide (CHEBI:38626 )
Pesticides (C18614 )

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	5.52	ALOGPS
logP	5.2	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.53 m³·mol⁻¹	ChemAxon
Polarizability	38.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.943	30932474
DeepCCS	[M-H]-	183.585	30932474
DeepCCS	[M-2H]-	217.529	30932474
DeepCCS	[M+Na]+	192.82	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyridaben	CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O	3162.1	Standard polar	33892256
Pyridaben	CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O	2668.3	Standard non polar	33892256
Pyridaben	CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O	2641.5	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 - Pyridaben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridaben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-0901000000-6293bd206d65f770c980	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben LC-ESI-QTOF 10V, positive-QTOF	splash10-0a4i-0009000000-5f4755977cad1dfdc13f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben LC-ESI-QTOF 20V, positive-QTOF	splash10-0a4j-0309000000-8d10e240f475ede0d247	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben LC-ESI-QTOF 30V, positive-QTOF	splash10-0002-0900000000-07cc27e240b9f7970542	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben LC-ESI-QTOF 50V, positive-QTOF	splash10-000t-0900000000-9182df75efb26f2cdcdb	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben LC-ESI-QTOF 28V, positive-QTOF	splash10-0002-0903000000-9cb6e5154bb3bffc0c21	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 90V, Positive-QTOF	splash10-0159-0900000000-43432569f53b3de8ac9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 75V, Positive-QTOF	splash10-015a-0900000000-1f92c2e392b74bdb3f73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 30V, Positive-QTOF	splash10-0002-0902000000-703f90b510ace30b4975	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 15V, Positive-QTOF	splash10-0a4i-0009000000-79889298db9601e5a042	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 45V, Positive-QTOF	splash10-0002-0900000000-fabc24c805bbb32e4b70	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 60V, Positive-QTOF	splash10-0002-0900000000-65e73bc48a8675df33b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 50V, Positive-QTOF	splash10-000t-0900000000-9182df75efb26f2cdcdb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 30V, Positive-QTOF	splash10-0002-0900000000-07cc27e240b9f7970542	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 10V, Positive-QTOF	splash10-0a4i-0009000000-5f4755977cad1dfdc13f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridaben 20V, Positive-QTOF	splash10-0a4j-0309000000-8d10e240f475ede0d247	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 10V, Positive-QTOF	splash10-066r-0009000000-3b8740ee98b8eeed32c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 20V, Positive-QTOF	splash10-056r-0619000000-beaa9edd8a24e66612fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 40V, Positive-QTOF	splash10-004i-0922000000-cfcf24cf44625840aafb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 10V, Negative-QTOF	splash10-03di-0009000000-f0c4bf7a4e461477c429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 20V, Negative-QTOF	splash10-03dr-2935000000-e9c1f257b398deb99bd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridaben 40V, Negative-QTOF	splash10-004i-4900000000-fc406ae7d9987403d1cd	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

82852

KEGG Compound ID

C18614

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38626

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1072441

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 Pyridaben (HMDB0256960)

MOL for HMDB0256960 (Pyridaben)

3D MOL for HMDB0256960 (Pyridaben)

3D SDF for HMDB0256960 (Pyridaben)

3D-SDF for HMDB0256960 (Pyridaben)

PDB for HMDB0256960 (Pyridaben)

3D PDB for HMDB0256960 (Pyridaben)

SMILES for HMDB0256960 (Pyridaben)

INCHI for HMDB0256960 (Pyridaben)

Structure for HMDB0256960 (Pyridaben)

3D Structure for HMDB0256960 (Pyridaben)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra