EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H7K3YOD7Q
EPA CompTox	DTXSID70178705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H7K3YOD7Q

EPA CompTox

DTXSID70178705


InChI Key	PHJFLPMVEFKEPL-UHFFFAOYSA-N
Smiles	COc1ccc2cc(CC(=O)O)ccc2c1
InChI	InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

InChI Key

PHJFLPMVEFKEPL-UHFFFAOYSA-N

Smiles

COc1ccc2cc(CC(=O)O)ccc2c1

InChI

InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H12O3
Molecular Weight	216.08
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12O3

Molecular Weight

216.08

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	23981-47-7
NORMAN SUSDAT
FDA SRS	9H7K3YOD7Q
PubChem	32176
ChemSpider	29843.0

Resources

Reference

CAS NUMBER

23981-47-7

NORMAN SUSDAT

FDA SRS

9H7K3YOD7Q

PubChem

32176

ChemSpider

29843.0

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

6-METHOXY-2-NAPHTHYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References