Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9NZH8TUZ4A
EPA CompTox DTXSID9067724

Structure

InChI Key APNSUHRNUVUCIP-UHFFFAOYSA-N
Smiles CCC(=O)CCCl
InChI
InChI=1S/C5H9ClO/c1-2-5(7)3-4-6/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9Cl1O1
Molecular Weight 120.03
AlogP 1.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 32830-97-0
NORMAN SUSDAT
FDA SRS 9NZH8TUZ4A
PubChem 96526
ChemSpider 87142.0