EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30197210

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30197210


InChI Key	OOKBSCGBRWBGFL-UHFFFAOYSA-N
Smiles	OC(=O)C1=C(O)C2=C(C(O)=C1O)C(=O)C1=CC=CC=C1C2=O
InChI	InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)

InChI Key

OOKBSCGBRWBGFL-UHFFFAOYSA-N

Smiles

OC(=O)C1=C(O)C2=C(C(O)=C1O)C(=O)C1=CC=CC=C1C2=O

InChI

InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)

Property Name	Value
Molecular Formula	C15H8O7
Molecular Weight	300.03
AlogP	1.28
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	132.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H8O7

Molecular Weight

300.03

AlogP

1.28

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

132.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	476-41-5
NORMAN SUSDAT
PubChem	442765
ChemSpider	391105.0

Resources

Reference

CAS NUMBER

476-41-5

NORMAN SUSDAT

PubChem

442765

ChemSpider

391105.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

2-ANTHRACENECARBOXYLIC ACID, 9,10-DIHYDRO-1,3,4-TRIHYDROXY-9,10-DIOXO-

Structure

Physicochemical Descriptors

Cross References