EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJ4YXB9N7P
EPA CompTox	DTXSID50214650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJ4YXB9N7P

EPA CompTox

DTXSID50214650


InChI Key	RZWGTXHSYZGXKF-UHFFFAOYSA-N
Smiles	Cc1c(CC(=O)O)cccc1
InChI	InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

RZWGTXHSYZGXKF-UHFFFAOYSA-N

Smiles

Cc1c(CC(=O)O)cccc1

InChI

InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.07
AlogP	1.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10O2

Molecular Weight

150.07

AlogP

1.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	644-36-0
NORMAN SUSDAT
FDA SRS	TJ4YXB9N7P
PubChem	69519
ChemSpider	62724.0

Resources

Reference

CAS NUMBER

644-36-0

NORMAN SUSDAT

FDA SRS

TJ4YXB9N7P

PubChem

69519

ChemSpider

62724.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

O-TOLYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References