Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20992211

Structure

InChI Key PQRXADLRQKVLHQ-UHFFFAOYSA-N
Smiles ClC1=C(OC)C(OC)=CC=C1CCNCC(O)C2=CC=C(OC)C=C2
InChI
InChI=1/C19H24ClNO4/c1-23-15-7-4-13(5-8-15)16(22)12-21-11-10-14-6-9-17(24-2)19(25-3)18(14)20/h4-9,16,21-22H,10-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24ClNO4
Molecular Weight 365.14
AlogP 3.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 59.95
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 71636-38-9
NORMAN SUSDAT
PubChem 3018199