EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z676031J38
EPA CompTox	DTXSID20221710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z676031J38

EPA CompTox

DTXSID20221710


InChI Key	ZIPLKLQPLOWLTM-UHFFFAOYSA-N
Smiles	O=Cc1cc2ccccc2cc1C=O
InChI	InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H

InChI Key

ZIPLKLQPLOWLTM-UHFFFAOYSA-N

Smiles

O=Cc1cc2ccccc2cc1C=O

InChI

InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H

Property Name	Value
Molecular Formula	C12H8O2
Molecular Weight	184.05
AlogP	2.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H8O2

Molecular Weight

184.05

AlogP

2.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7149-49-7
NORMAN SUSDAT
FDA SRS	Z676031J38
PubChem	96400
ChemSpider	87023.0

Resources

Reference

CAS NUMBER

7149-49-7

NORMAN SUSDAT

FDA SRS

Z676031J38

PubChem

96400

ChemSpider

87023.0

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-NAPHTHALENEDICARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References