Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 26QX2IUU36
EPA CompTox DTXSID10208717

Structure

InChI Key GZGJIACHBCQSPC-UHFFFAOYSA-N
Smiles COC(=O)CCCl
InChI
InChI=1S/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7Cl1O2
Molecular Weight 122.01
AlogP 0.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 6001-87-2
NORMAN SUSDAT
FDA SRS 26QX2IUU36
PubChem 22321
ChemSpider 20948.0