Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072453

Structure

InChI Key YAFGLTCOVKGWQR-UHFFFAOYSA-N
Smiles Cc1cc(cc(C)c1N)C(OB(O)O)(c1cc(C)c(N)c(C)c1)c1c(Cl)cccc1Cl
InChI
InChI=1S/C23H25BCl2N2O3/c1-12-8-16(9-13(2)21(12)27)23(31-24(29)30,20-18(25)6-5-7-19(20)26)17-10-14(3)22(28)15(4)11-17/h5-11,29-30H,27-28H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25B1Cl2N2O3
Molecular Weight 458.13
AlogP 4.67
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 101.73
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 71889-05-9
NORMAN SUSDAT
PubChem 3085653
ChemSpider 2342490.0