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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 15:34:51 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242475

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

Description

Bifenthrin belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Bifenthrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-methyl-3-phenyl-phenyl)methyl (3s)-3-[(z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 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


  Mrv0541 02241204372D          

 29 31  0  0  0  0            999 V2000
    6.8427   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
M  END

HMDB0242476
     RDKit          3D
(2-Methyl-3-phenylphenyl)methyl (1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.7565    1.9435    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.4949    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.0275    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9854    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    0.4434    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.0412   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.0413   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.6269   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    0.1244   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    0.5156   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.2292   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5607   -2.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    1.8026    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    1.4766    1.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    3.1824   -0.0107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    1.3094    0.3754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.2547   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.5203    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -2.3381   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.2960   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -2.1380   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.6592   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.3096    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.1335    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.2256   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5458   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    0.8174    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.2875    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631   -0.6209    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.3052    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.5073   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    2.1071    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.8534   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.4038    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -0.9783   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.9310    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    0.1505   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -2.4032    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -1.8120    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.6298    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -3.2928   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.5415   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -2.0641   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.7472   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.1847   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.3292   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.8303   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    2.4189   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.0929    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.8834    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -1.5007    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23  2  1  0
 29 24  1  0
 17  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 02241204372D          

 29 31  0  0  0  0            999 V2000
    6.8427   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242475

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

> <INCHI_KEY>
OMFRMAHOUUJSGP-UHFFFAOYSA-N

> <FORMULA>
C23H22ClF3O2

> <MOLECULAR_WEIGHT>
422.868

> <EXACT_MASS>
422.12604227

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.294565956607286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.589955610333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096552843549804

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242476
     RDKit          3D
(2-Methyl-3-phenylphenyl)methyl (1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.7565    1.9435    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.4949    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.0275    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9854    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    0.4434    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.0412   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.0413   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.6269   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    0.1244   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    0.5156   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.2292   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5607   -2.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    1.8026    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    1.4766    1.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    3.1824   -0.0107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    1.3094    0.3754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.2547   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.5203    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -2.3381   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.2960   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -2.1380   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.6592   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.3096    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.1335    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.2256   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5458   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    0.8174    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.2875    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631   -0.6209    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.3052    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.5073   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    2.1071    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.8534   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.4038    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -0.9783   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.9310    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    0.1505   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -2.4032    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -1.8120    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.6298    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -3.2928   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.5415   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -2.0641   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.7472   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.1847   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.3292   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.8303   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    2.4189   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.0929    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.8834    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -1.5007    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23  2  1  0
 29 24  1  0
 17  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      12.773 -12.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.773 -11.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.439 -10.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.106 -11.344   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.772 -10.574   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.438 -11.344   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.438 -12.884   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.105 -10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.565 -10.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231 -11.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.897  -9.034   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       0.564 -11.344   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -0.770 -12.114   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.334 -12.677   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -0.206 -10.010   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.451  -7.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.218  -7.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.439  -9.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.773  -8.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.107  -9.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.107 -10.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.441 -11.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.774 -10.574   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.108 -11.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.108 -12.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.774 -13.654   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.441 -12.884   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    9    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0249197
HETATM    1  C1  UNL     1       2.834   1.680   1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.542   0.369   0.356  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.243  -0.037   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.181   0.863   0.668  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.119   0.408   0.392  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.654   0.241  -0.873  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.915   0.531  -1.846  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.010  -0.248  -1.115  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.058   0.342  -0.144  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.207   0.965  -0.832  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.200   1.617  -0.291  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -7.454   2.267  -1.375  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -6.347   1.839   1.164  1.00  0.00           C  
HETATM   14  F1  UNL     1      -6.238   3.202   1.374  1.00  0.00           F  
HETATM   15  F2  UNL     1      -7.627   1.430   1.546  1.00  0.00           F  
HETATM   16  F3  UNL     1      -5.433   1.198   1.947  1.00  0.00           F  
HETATM   17  C11 UNL     1      -3.755  -1.092  -0.188  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.108  -1.719   1.029  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.883  -1.965  -0.748  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.997  -1.244  -0.434  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.024  -2.075  -0.866  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.318  -1.656  -0.672  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.567  -0.425  -0.056  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.990  -0.071   0.096  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.461   1.164  -0.246  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.812   1.436  -0.075  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.621   0.442   0.434  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.139  -0.802   0.776  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.803  -1.067   0.606  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.727   2.524   0.321  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.820   1.669   1.513  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.075   1.875   1.830  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.275   0.947   1.777  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.374   1.862   0.200  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.315  -0.335  -2.184  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.640   0.932   0.702  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.222   0.862  -1.938  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.443  -2.572   0.740  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.607  -0.985   1.675  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.929  -2.169   1.627  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.536  -3.019  -0.876  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.185  -1.586  -1.726  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.719  -2.022  -0.012  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.003  -1.599  -0.580  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.782  -3.015  -1.335  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.117  -2.297  -1.005  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.833   1.923  -0.639  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.213   2.413  -0.340  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.685   0.616   0.582  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.785  -1.573   1.175  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.385  -2.043   0.868  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   23
CONECT    3    4   20
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   17   35
CONECT    9   10   17   36
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   13   14   15   16
CONECT   17   18   19
CONECT   18   38   39   40
CONECT   19   41   42   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0242476
     RDKit          3D
(2-Methyl-3-phenylphenyl)methyl (1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.7565    1.9435    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.4949    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.0275    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9854    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    0.4434    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.0412   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.0413   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.6269   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    0.1244   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    0.5156   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.2292   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5607   -2.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    1.8026    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    1.4766    1.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    3.1824   -0.0107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    1.3094    0.3754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.2547   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.5203    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -2.3381   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.2960   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -2.1380   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.6592   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.3096    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.1335    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.2256   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5458   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    0.8174    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.2875    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631   -0.6209    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.3052    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.5073   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    2.1071    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.8534   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.4038    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -0.9783   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.9310    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    0.1505   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -2.4032    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -1.8120    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.6298    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -3.2928   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.5415   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -2.0641   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.7472   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.1847   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.3292   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.8303   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    2.4189   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    1.0929    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.8834    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -1.5007    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23  2  1  0
 29 24  1  0
 17  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid	Generator
(2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid	Generator
(2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid	Generator

Chemical Formula

C₂₃H₂₂ClF₃O₂

Average Molecular Weight

422.868

Monoisotopic Molecular Weight

422.12604227

IUPAC Name

(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

Traditional Name

(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

InChI Key

OMFRMAHOUUJSGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzyloxycarbonyl
Toluene
Cyclopropanecarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0242727)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Insecticide

pyrethroid ester insecticide (HMDB: HMDB0242727)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

pyrethroid ester acaricide (HMDB: HMDB0242727)

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	5.71	ALOGPS
logP	6.59	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.14 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.609	30932474
DeepCCS	[M-H]-	200.251	30932474
DeepCCS	[M-2H]-	234.423	30932474
DeepCCS	[M+Na]+	209.65	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.4	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-1900000000-ca8271ed2be36d0a5df8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 10V, Positive-QTOF	splash10-00e9-0950800000-39486aafa6b2938f8323	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 20V, Positive-QTOF	splash10-001i-0920100000-7ebf94578eb755dec06b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 40V, Positive-QTOF	splash10-014i-5900000000-de3e3d1426db58600099	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 10V, Negative-QTOF	splash10-00xr-4411900000-2d01c8f4b622741ceb9b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 20V, Negative-QTOF	splash10-00xu-2981500000-4cfd4d907e35b45079c1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 40V, Negative-QTOF	splash10-016r-1920000000-c1cf1f33cf409b8ee712	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 10V, Positive-QTOF	splash10-00dj-5140900000-ffeeb9bac433b75fbcb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 20V, Positive-QTOF	splash10-001i-1920200000-8b920543b2c126b6059d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 40V, Positive-QTOF	splash10-001i-0900000000-be1093601d8dff1d8c7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 10V, Negative-QTOF	splash10-00di-0130900000-1daa32972a7552d6263c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 20V, Negative-QTOF	splash10-0002-0900100000-a8697c6832e7d83d914d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate 40V, Negative-QTOF	splash10-014i-0912100000-b23bfdfe079e43861e67	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bifenthrin

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 (2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate (HMDB0242475)

MOL for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

3D MOL for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

3D SDF for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

3D-SDF for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

PDB for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

3D PDB for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

SMILES for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

INCHI for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

Structure for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

3D Structure for HMDB0242475 ((2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra