Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60937181

Structure

InChI Key NPTDTRLQCQWREE-UHFFFAOYSA-N
Smiles Cl.OC=1C=C2C=3C(O)=C(O)C=C4C3C(N(C)CC4)CC2=CC1O
InChI
InChI=1/C17H17NO4.ClH/c1-18-3-2-8-5-14(21)17(22)16-10-7-13(20)12(19)6-9(10)4-11(18)15(8)16;/h5-7,11,19-22H,2-4H2,1H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17NO4
Molecular Weight 335.09
AlogP 2.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Polar Surface Area 84.16
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 16625-72-2
NORMAN SUSDAT
PubChem 44153348