Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69951
Common Name:	cis-3-Chloroacrylic acid
Systematic Name:	(Z)-3-chloroprop-2-enoic acid
RefMet Name:	cis-3-Chloroacrylic acid
Synonyms:	(Z)-3-Chloroacrylic acid; cis-3-Chloropropenoic acid; cis-beta-Chloroacrylic acid; 2-Propenoic acid, 3-chloro-, (Z)-; (2Z)-3-chloroacrylic acid [PubChem Synonyms]
Exact Mass:	105.9822 (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:	C3H3ClO2
InChIKey:	MHMUCYJKZUZMNJ-UPHRSURJSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Acrylic acids and derivatives [C0004450]
ClassyFire direct parent:	Acrylic acids and derivatives [C0004450]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=CCl)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	643794
CHEBI ID:	194631
HMDB ID:	HMDB0060457
BMRB ID:	bmse000368
NP-MRD ID(NMR):	NP0002715
Plant Metabolite Hub(Pmhub):	MS000019252

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	87.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	0.82
Molar Refractivity:	22.63
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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