EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	10J2228CNX
EPA CompTox	DTXSID5041435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

10J2228CNX

EPA CompTox

DTXSID5041435


InChI Key	GQHUFHPHBHEKSX-UHFFFAOYSA-N
Smiles	Cc1ccc2ccccc2c1CC(=O)O
InChI	InChI=1S/C13H12O2/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H,14,15)

InChI Key

GQHUFHPHBHEKSX-UHFFFAOYSA-N

Smiles

Cc1ccc2ccccc2c1CC(=O)O

InChI

InChI=1S/C13H12O2/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H12O2
Molecular Weight	200.08
AlogP	2.78
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H12O2

Molecular Weight

200.08

AlogP

2.78

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85-08-5
NORMAN SUSDAT
FDA SRS	10J2228CNX
PubChem	66551
ChemSpider	59922.0

Resources

Reference

CAS NUMBER

85-08-5

NORMAN SUSDAT

FDA SRS

10J2228CNX

PubChem

66551

ChemSpider

59922.0

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-METHYL-1-NAPHTHALENEACETIC ACID

Structure

Physicochemical Descriptors

Cross References