EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3AK4M7DH5
EPA CompTox	DTXSID70152641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3AK4M7DH5

EPA CompTox

DTXSID70152641


InChI Key	WSJNYOVBJSOQST-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cccc(C)c1
InChI	InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

InChI Key

WSJNYOVBJSOQST-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cccc(C)c1

InChI

InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	2.17
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

2.17

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	120-33-2
NORMAN SUSDAT
FDA SRS	H3AK4M7DH5
PubChem	67117
ChemSpider	60465.0

Resources

Reference

CAS NUMBER

120-33-2

NORMAN SUSDAT

FDA SRS

H3AK4M7DH5

PubChem

67117

ChemSpider

60465.0

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

ETHYL M-TOLUATE

Structure

Physicochemical Descriptors

Cross References