Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30741590

Structure

InChI Key VQXSOBIULOLCHO-UHFFFAOYSA-N
Smiles OC(CCl)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1
InChI
InChI=1S/C19H22Cl2O4/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,22-23H,9-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22Cl2O4
Molecular Weight 384.09
AlogP 3.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 58.92
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 374772-79-9
NORMAN SUSDAT
PubChem 4330771
ChemSpider 3535213.0