EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQT8N5388Z
EPA CompTox	DTXSID60150353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQT8N5388Z

EPA CompTox

DTXSID60150353


InChI Key	YKOQAAJBYBTSBS-UHFFFAOYSA-N
Smiles	OC1=CC=CC(=C1O)C1=CC=CC=C1
InChI	InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

InChI Key

YKOQAAJBYBTSBS-UHFFFAOYSA-N

Smiles

OC1=CC=CC(=C1O)C1=CC=CC=C1

InChI

InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.07
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O2

Molecular Weight

186.07

AlogP

2.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1133-63-7
NORMAN SUSDAT
FDA SRS	XQT8N5388Z
PubChem	254
ChemSpider	249.0

Resources

Reference

CAS NUMBER

1133-63-7

NORMAN SUSDAT

FDA SRS

XQT8N5388Z

PubChem

254

ChemSpider

249.0

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

2,3-DIHYDROXYBIPHENYL

Structure

Physicochemical Descriptors

Cross References