EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CE3YD57YJX
EPA CompTox	DTXSID9062229

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CE3YD57YJX

EPA CompTox

DTXSID9062229


InChI Key	KHARCSTZAGNHOT-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cc2ccccc2c1)C(=O)O
InChI	InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)

InChI Key

KHARCSTZAGNHOT-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cc2ccccc2c1)C(=O)O

InChI

InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)

Property Name	Value
Molecular Formula	C12H8O4
Molecular Weight	216.04
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8O4

Molecular Weight

216.04

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2169-87-1
NORMAN SUSDAT
FDA SRS	CE3YD57YJX
PubChem	95073
ChemSpider	85788.0

Resources

Reference

CAS NUMBER

2169-87-1

NORMAN SUSDAT

FDA SRS

CE3YD57YJX

PubChem

95073

ChemSpider

85788.0

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...

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Last update: Monday, 3 November 2025

2,3-NAPHTHALENEDICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References