Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID40169766

Structure

InChI Key PADIFGYTAXNCRK-UHFFFAOYSA-N
Smiles COC1=CC(O)=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C12)[N+]([O-])=O
InChI
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11NO8
Molecular Weight 357.05
AlogP 3.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 128.36
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 17413-38-6
NORMAN SUSDAT
PubChem 161218
ChemSpider 141622.0