EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8A5RRS24SV
EPA CompTox	DTXSID20168595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8A5RRS24SV

EPA CompTox

DTXSID20168595


InChI Key	LTRVUFFOMIUCPJ-UHFFFAOYSA-N
Smiles	CCc1c(O)cc(C)cc1
InChI	InChI=1S/C9H12O/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3

InChI Key

LTRVUFFOMIUCPJ-UHFFFAOYSA-N

Smiles

CCc1c(O)cc(C)cc1

InChI

InChI=1S/C9H12O/c1-3-8-5-4-7(2)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	1687-61-2
NORMAN SUSDAT
FDA SRS	8A5RRS24SV
PubChem	15523
ChemSpider	14768.0

Resources

Reference

CAS NUMBER

1687-61-2

NORMAN SUSDAT

FDA SRS

8A5RRS24SV

PubChem

15523

ChemSpider

14768.0

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

M-CRESOL, 6-ETHYL-

Structure

Physicochemical Descriptors

Cross References