EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QLG01V0W2L
EPA CompTox	DTXSID1059078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QLG01V0W2L

EPA CompTox

DTXSID1059078


InChI Key	UOBYKYZJUGYBDK-UHFFFAOYSA-N
Smiles	C1=CC=C2C=C(C=CC2=C1)C(=O)O
InChI	InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

InChI Key

UOBYKYZJUGYBDK-UHFFFAOYSA-N

Smiles

C1=CC=C2C=C(C=CC2=C1)C(=O)O

InChI

InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

Property Name	Value
Molecular Formula	C11H8O2
Molecular Weight	172.05
AlogP	2.54
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H8O2

Molecular Weight

172.05

AlogP

2.54

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	93-09-4
NORMAN SUSDAT
FDA SRS	QLG01V0W2L
PubChem	7123
ChemSpider	6856.0

Resources

Reference

CAS NUMBER

93-09-4

NORMAN SUSDAT

FDA SRS

QLG01V0W2L

PubChem

7123

ChemSpider

6856.0

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-NAPHTHALENECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References