EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KJ6DBC4U7E
EPA CompTox	DTXSID30197654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KJ6DBC4U7E

EPA CompTox

DTXSID30197654


InChI Key	SOEDEYVDCDYMMH-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
InChI	InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

InChI Key

SOEDEYVDCDYMMH-UHFFFAOYSA-N

Smiles

C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

Property Name	Value
Molecular Formula	C15H10O7
Molecular Weight	302.04
AlogP	1.99
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	131.36
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10O7

Molecular Weight

302.04

AlogP

1.99

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

131.36

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	490-31-3
NORMAN SUSDAT
FDA SRS	KJ6DBC4U7E
PubChem	5281692
ChemSpider	4445009.0

Resources

Reference

CAS NUMBER

490-31-3

NORMAN SUSDAT

FDA SRS

KJ6DBC4U7E

PubChem

5281692

ChemSpider

4445009.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ROBINETIN

Structure

Physicochemical Descriptors

Cross References