EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8BD0Y8N9WU
EPA CompTox	DTXSID9061047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8BD0Y8N9WU

EPA CompTox

DTXSID9061047


InChI Key	HBUCPZGYBSEEHF-UHFFFAOYSA-N
Smiles	OC1=CC(OC2=CC=CC=C2)=CC=C1
InChI	InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H

InChI Key

HBUCPZGYBSEEHF-UHFFFAOYSA-N

Smiles

OC1=CC(OC2=CC=CC=C2)=CC=C1

InChI

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

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.07
AlogP	3.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O2

Molecular Weight

186.07

AlogP

3.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	713-68-8
NORMAN SUSDAT
FDA SRS	8BD0Y8N9WU
PubChem	12842
ChemSpider	12312.0

Resources

Reference

CAS NUMBER

713-68-8

NORMAN SUSDAT

FDA SRS

8BD0Y8N9WU

PubChem

12842

ChemSpider

12312.0

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

PHENOL, 3-PHENOXY-

Structure

Physicochemical Descriptors

Cross References