Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885659

Structure

InChI Key QCTHLCFVVACBSA-JVNHZCFISA-N
Smiles O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C=CC2C(=C1)C
InChI
InChI=1/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21NO8
Molecular Weight 379.13
AlogP 0.26
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 141.95
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 37067-30-4
NORMAN SUSDAT
PubChem 2733787