EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	263EN9T9PC
EPA CompTox	DTXSID60159669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

263EN9T9PC

EPA CompTox

DTXSID60159669


InChI Key	RUSCTNYOPQOXDJ-UHFFFAOYSA-N
Smiles	Cc1cc(CC(=O)[O-])c(C)cc1
InChI	InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

InChI Key

RUSCTNYOPQOXDJ-UHFFFAOYSA-N

Smiles

Cc1cc(CC(=O)[O-])c(C)cc1

InChI

InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	1.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

1.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13612-34-5
NORMAN SUSDAT
FDA SRS	263EN9T9PC
PubChem	83615
ChemSpider	75441.0

Resources

Reference

CAS NUMBER

13612-34-5

NORMAN SUSDAT

FDA SRS

263EN9T9PC

PubChem

83615

ChemSpider

75441.0

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

2,5-XYLYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References