EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GG36R9LNV8
EPA CompTox	DTXSID6061020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GG36R9LNV8

EPA CompTox

DTXSID6061020


InChI Key	DAVFJRVIVZOKKS-UHFFFAOYSA-N
Smiles	Cc1ccc(CCO)cc1
InChI	InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

InChI Key

DAVFJRVIVZOKKS-UHFFFAOYSA-N

Smiles

Cc1ccc(CCO)cc1

InChI

InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

Property Name	Value
Molecular Formula	C9H12O1
Molecular Weight	136.09
AlogP	1.53
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H12O1

Molecular Weight

136.09

AlogP

1.53

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	699-02-5
NORMAN SUSDAT
FDA SRS	GG36R9LNV8
PubChem	95294
ChemSpider	85991.0

Resources

Reference

CAS NUMBER

699-02-5

NORMAN SUSDAT

FDA SRS

GG36R9LNV8

PubChem

95294

ChemSpider

85991.0

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

BENZENEETHANOL, 4-METHYL-

Structure

Physicochemical Descriptors

Cross References