EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PPX4Y26HKM
EPA CompTox	DTXSID10148462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PPX4Y26HKM

EPA CompTox

DTXSID10148462


InChI Key	ISGBKWSEHGAUNF-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(cc1)N1C(=O)C=CC1=O
InChI	InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3

InChI Key

ISGBKWSEHGAUNF-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(cc1)N1C(=O)C=CC1=O

InChI

InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3

Property Name	Value
Molecular Formula	C12H9N1O3
Molecular Weight	215.06
AlogP	1.32
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	54.45
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9N1O3

Molecular Weight

215.06

AlogP

1.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

54.45

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1082-85-5
NORMAN SUSDAT
FDA SRS	PPX4Y26HKM
PubChem	70660
ChemSpider	63826.0

Resources

Reference

CAS NUMBER

1082-85-5

NORMAN SUSDAT

FDA SRS

PPX4Y26HKM

PubChem

70660

ChemSpider

63826.0

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

1-(4-ACETYLPHENYL)-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References