EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8WAA9JXV7
EPA CompTox	DTXSID3062029

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8WAA9JXV7

EPA CompTox

DTXSID3062029


InChI Key	KWHVBVJDKLSOTB-UHFFFAOYSA-N
Smiles	Cc1cccc(CCO)c1
InChI	InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3

InChI Key

KWHVBVJDKLSOTB-UHFFFAOYSA-N

Smiles

Cc1cccc(CCO)c1

InChI

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

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	1875-89-4
NORMAN SUSDAT
FDA SRS	Z8WAA9JXV7
PubChem	74648
ChemSpider	67223.0

Resources

Reference

CAS NUMBER

1875-89-4

NORMAN SUSDAT

FDA SRS

Z8WAA9JXV7

PubChem

74648

ChemSpider

67223.0

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-METHYLBENZENEETHANOL

Structure

Physicochemical Descriptors

Cross References