Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4G8L696HKZ
EPA CompTox DTXSID2070681

Structure

InChI Key FWVVYIBOMRGUOT-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)c(O)cc1O
InChI
InChI=1S/C8H7ClO4/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3,10-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O4
Molecular Weight 202.0
AlogP 1.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67828-69-7
NORMAN SUSDAT
FDA SRS 4G8L696HKZ
PubChem 105751
ChemSpider 95315.0