EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90156626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90156626


InChI Key	WMKOZARWBMFKAS-UHFFFAOYSA-N
Smiles	Oc1ccc2c(occ(c2=O)c2ccccc2)c1
InChI	InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

InChI Key

WMKOZARWBMFKAS-UHFFFAOYSA-N

Smiles

Oc1ccc2c(occ(c2=O)c2ccccc2)c1

InChI

InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

Property Name	Value
Molecular Formula	C15H10O3
Molecular Weight	238.06
AlogP	3.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.44
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H10O3

Molecular Weight

238.06

AlogP

3.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.44

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13057-72-2
NORMAN SUSDAT
PubChem	5376891
ChemSpider	4526061.0

Resources

Reference

CAS NUMBER

13057-72-2

NORMAN SUSDAT

PubChem

5376891

ChemSpider

4526061.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

7-HYDROXYISOFLAVONE

Structure

Physicochemical Descriptors

Cross References