Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01090068
Common Name	2-chloro-acetic acid
Systematic Name	2-chloro-ethanoic acid
Synonyms	-
Exact Mass	93.9822 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C2H3ClO2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Halogenated fatty acids [FA0109]
PubChem CID	300
KEGG ID	C06755
HMDB ID	HMDB0031331
CHEBI ID	27869
InChIKey	FOCAUTSVDIKZOP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) Click to highlight InChI
SMILES	C(CCl)(=O)O Click to highlight SMILES
Status	Active
References	Natural halogenated fatty acids: their analogues and derivatives Valery M Dembitsky and Morris Srebnik Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
Heavy Atoms 5 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 73.31 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 0.59 Molar Refractivity 18.85