Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 75J6G927RQ
EPA CompTox DTXSID50193855

Structure

InChI Key NGBTWDPPZFGUAY-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)CCCCl
InChI
InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O2
Molecular Weight 212.06
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 40877-19-8
NORMAN SUSDAT
FDA SRS 75J6G927RQ
PubChem 96414
ChemSpider 87037.0