EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PK966S8655
EPA CompTox	DTXSID9061259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PK966S8655

EPA CompTox

DTXSID9061259


InChI Key	RTBQQRFTCVDODF-UHFFFAOYSA-N
Smiles	COc1cc2c(cccc2)cc1C(=O)O
InChI	InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)

InChI Key

RTBQQRFTCVDODF-UHFFFAOYSA-N

Smiles

COc1cc2c(cccc2)cc1C(=O)O

InChI

InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H10O3
Molecular Weight	202.06
AlogP	2.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H10O3

Molecular Weight

202.06

AlogP

2.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	883-62-5
NORMAN SUSDAT
FDA SRS	PK966S8655
PubChem	70161
ChemSpider	63348.0

Resources

Reference

CAS NUMBER

883-62-5

NORMAN SUSDAT

FDA SRS

PK966S8655

PubChem

70161

ChemSpider

63348.0

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

2-NAPHTHALENECARBOXYLIC ACID, 3-METHOXY-

Structure

Physicochemical Descriptors

Cross References