Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V82Q65924L
EPA CompTox DTXSID1037515

Structure

InChI Key BOFHKBLZOYVHSI-UHFFFAOYSA-N
Smiles CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C
InChI
InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19Cl1N1O3P1
Molecular Weight 291.08
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 47.56
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 299-86-5
NORMAN SUSDAT
FDA SRS V82Q65924L
PubChem 9300
ChemSpider 8941.0