EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04964J25DQ
EPA CompTox	DTXSID7027756

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04964J25DQ

EPA CompTox

DTXSID7027756


InChI Key	KGANAERDZBAECK-UHFFFAOYSA-N
Smiles	c1(Oc2ccccc2)cc(ccc1)CO
InChI	InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

InChI Key

KGANAERDZBAECK-UHFFFAOYSA-N

Smiles

c1(Oc2ccccc2)cc(ccc1)CO

InChI

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

Property Name	Value
Molecular Formula	C13H12O2
Molecular Weight	200.08
AlogP	2.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H12O2

Molecular Weight

200.08

AlogP

2.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13826-35-2
NORMAN SUSDAT
FDA SRS	04964J25DQ
PubChem	26295
ChemSpider	24499.0

Resources

Reference

CAS NUMBER

13826-35-2

NORMAN SUSDAT

FDA SRS

04964J25DQ

PubChem

26295

ChemSpider

24499.0

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-PHENOXYBENZENEMETHANOL

Structure

Physicochemical Descriptors

Cross References