Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GHU78X3G8U
EPA CompTox DTXSID2063507

Structure

InChI Key BUHYMJLFRZAFBF-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)Cl
InChI
InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl1O4
Molecular Weight 230.03
AlogP 2.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 4521-61-3
NORMAN SUSDAT
FDA SRS GHU78X3G8U
PubChem 78282
ChemSpider 70654.0