EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CS02509J25
EPA CompTox	DTXSID9047962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CS02509J25

EPA CompTox

DTXSID9047962


InChI Key	HJSPWKGEPDZNLK-UHFFFAOYSA-N
Smiles	Oc1ccc(Cc2ccccc2)cc1
InChI	InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2

InChI Key

HJSPWKGEPDZNLK-UHFFFAOYSA-N

Smiles

Oc1ccc(Cc2ccccc2)cc1

InChI

InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2

Property Name	Value
Molecular Formula	C13H12O1
Molecular Weight	184.09
AlogP	2.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H12O1

Molecular Weight

184.09

AlogP

2.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	101-53-1
NORMAN SUSDAT
FDA SRS	CS02509J25
PubChem	7563
ChemSpider	21159439.0

Resources

Reference

CAS NUMBER

101-53-1

NORMAN SUSDAT

FDA SRS

CS02509J25

PubChem

7563

ChemSpider

21159439.0

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

4-BENZYLPHENOL

Structure

Physicochemical Descriptors

Cross References