Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6L2HJ5NXQ8
EPA CompTox DTXSID9075161

Structure

InChI Key ONIVKFDMLVBDRK-UHFFFAOYSA-N
Smiles COc1cc(C=O)cc(Cl)c1O
InChI
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O3
Molecular Weight 186.01
AlogP 1.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 19463-48-0
NORMAN SUSDAT
FDA SRS 6L2HJ5NXQ8
PubChem 29622
ChemSpider 27533.0