EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ET2N90CP6C
EPA CompTox	DTXSID8022404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ET2N90CP6C

EPA CompTox

DTXSID8022404


InChI Key	YIYBRXKMQFDHSM-UHFFFAOYSA-N
Smiles	Oc1c(cccc1)C(=O)c1c(O)cccc1
InChI	InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H

InChI Key

YIYBRXKMQFDHSM-UHFFFAOYSA-N

Smiles

Oc1c(cccc1)C(=O)c1c(O)cccc1

InChI

InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O3

Molecular Weight

214.06

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	835-11-0
NORMAN SUSDAT
FDA SRS	ET2N90CP6C
PubChem	70038
ChemSpider	63228.0

Resources

Reference

CAS NUMBER

835-11-0

NORMAN SUSDAT

FDA SRS

ET2N90CP6C

PubChem

70038

ChemSpider

63228.0

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

2,2'-DIHYDROXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References