EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9QI2464POA
EPA CompTox	DTXSID30183911

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9QI2464POA

EPA CompTox

DTXSID30183911


InChI Key	GHRYSOFWKRRLMI-UHFFFAOYSA-N
Smiles	OC(=O)COc1c2ccccc2ccc1
InChI	InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

InChI Key

GHRYSOFWKRRLMI-UHFFFAOYSA-N

Smiles

OC(=O)COc1c2ccccc2ccc1

InChI

InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

Property Name	Value
Molecular Formula	C12H10O3
Molecular Weight	202.06
AlogP	2.3
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H10O3

Molecular Weight

202.06

AlogP

2.3

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2976-75-2
NORMAN SUSDAT
FDA SRS	9QI2464POA
PubChem	76313
ChemSpider	8115.0

Resources

Reference

CAS NUMBER

2976-75-2

NORMAN SUSDAT

FDA SRS

9QI2464POA

PubChem

76313

ChemSpider

8115.0

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

1-NAPHTHOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References