EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O6874J5528
EPA CompTox	DTXSID4047880

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O6874J5528

EPA CompTox

DTXSID4047880


InChI Key	SHULEACXTONYPS-UHFFFAOYSA-N
Smiles	Oc1cccc(c1)C(=O)c1ccccc1
InChI	InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H

InChI Key

SHULEACXTONYPS-UHFFFAOYSA-N

Smiles

Oc1cccc(c1)C(=O)c1ccccc1

InChI

InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H

Property Name	Value
Molecular Formula	C13H10O2
Molecular Weight	198.07
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H10O2

Molecular Weight

198.07

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13020-57-0
NORMAN SUSDAT
FDA SRS	O6874J5528
PubChem	83050
ChemSpider	74922.0

Resources

Reference

CAS NUMBER

13020-57-0

NORMAN SUSDAT

FDA SRS

O6874J5528

PubChem

83050

ChemSpider

74922.0

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

3-HYDROXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References