Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 26AY8WJA1E
EPA CompTox DTXSID1048203

Structure

InChI Key ADCYRBXQAJXJTD-UHFFFAOYSA-N
Smiles CCC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O1
Molecular Weight 168.03
AlogP 2.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6285-05-8
NORMAN SUSDAT
FDA SRS 26AY8WJA1E
PubChem 22697
ChemSpider 21278.0