EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I192EHO63M
EPA CompTox	DTXSID00210627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I192EHO63M

EPA CompTox

DTXSID00210627


InChI Key	OCKYMBMCPOAFLL-UHFFFAOYSA-N
Smiles	CCc1c(O)cccc1C
InChI	InChI=1S/C9H12O/c1-3-8-7(2)5-4-6-9(8)10/h4-6,10H,3H2,1-2H3

InChI Key

OCKYMBMCPOAFLL-UHFFFAOYSA-N

Smiles

CCc1c(O)cccc1C

InChI

InChI=1S/C9H12O/c1-3-8-7(2)5-4-6-9(8)10/h4-6,10H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H12O1
Molecular Weight	136.09
AlogP	2.26
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H12O1

Molecular Weight

136.09

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6161-62-2
NORMAN SUSDAT
FDA SRS	I192EHO63M
PubChem	80266
ChemSpider	72508.0

Resources

Reference

CAS NUMBER

6161-62-2

NORMAN SUSDAT

FDA SRS

I192EHO63M

PubChem

80266

ChemSpider

72508.0

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...

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Last update: Monday, 3 November 2025

2-ETHYL-M-CRESOL

Structure

Physicochemical Descriptors

Cross References