Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62267
Common Name:	(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid
Systematic Name:	(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid
Synonyms:	(-)-trans-(1S,3R)-2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylic acid; (1R-trans)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid; (1S)-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; (1S,3R)-3-(2',2'-Dichlorvinyl)-2,2-dimethylcyclopropancarbonsaeure; 2,2-Dimethyl-3-trans-(beta,beta-dichlorvinyl)cyclopropancarbonsaeure [PubChem Synonyms]
Exact Mass:	208.0058 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H10Cl2O2
InChIKey:	LLMLSUSAKZVFOA-UJURSFKZSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Cyclopropanecarboxylic acids and derivatives [C0002524]
ClassyFire direct parent:	Cyclopropanecarboxylic acids [C0002525]
SMILES:	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	41539
CHEBI ID:	62528

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	177.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.66
Molar Refractivity:	48.19
Fraction sp3 Carbons:	0.62
sp3 Carbons:	5

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y