Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 47PG4L077J
EPA CompTox DTXSID4025585

Structure

InChI Key AWJZTPWDQYFQPQ-UHFFFAOYSA-N
Smiles COC(=O)C(=C)Cl
InChI
InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1O2
Molecular Weight 120.0
AlogP 0.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 80-63-7
NORMAN SUSDAT
FDA SRS 47PG4L077J
PubChem 6659
ChemSpider 6407.0