Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 47JVC4GE87
EPA CompTox DTXSID00191109

Structure

InChI Key LLTDYHFVIVSQPJ-UHFFFAOYSA-N
Smiles Clc1cc2c(OCCC2=O)cc1
InChI
InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1O2
Molecular Weight 182.01
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 37674-72-9
NORMAN SUSDAT
FDA SRS 47JVC4GE87
PubChem 95273
ChemSpider 85971.0