Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID00197540

Structure

InChI Key NBFGYDJKTHENDP-UHFFFAOYSA-N
Smiles OC(=O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC(=C12)[N+]([O-])=O
InChI
InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H9NO7
Molecular Weight 327.04
AlogP 3.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 119.13
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 4849-90-5
NORMAN SUSDAT
PubChem 16527
ChemSpider 144888.0