EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071121

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071121


InChI Key	JUEAHIVORWVODA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChI	InChI=1S/C12H10N2O6/c15-10-5-6-11(16)13(10)20-12(17)7-8-1-3-9(4-2-8)14(18)19/h1-4H,5-7H2

InChI Key

JUEAHIVORWVODA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(CC(=O)ON2C(=O)CCC2=O)cc1

InChI

InChI=1S/C12H10N2O6/c15-10-5-6-11(16)13(10)20-12(17)7-8-1-3-9(4-2-8)14(18)19/h1-4H,5-7H2

Property Name	Value
Molecular Formula	C12H10N2O6
Molecular Weight	278.05
AlogP	0.74
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	106.82
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10N2O6

Molecular Weight

278.05

AlogP

0.74

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

106.82

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68123-33-1
NORMAN SUSDAT
PubChem	100796
ChemSpider	4940.0

Resources

Reference

CAS NUMBER

68123-33-1

NORMAN SUSDAT

PubChem

100796

ChemSpider

4940.0

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

2,5-PYRROLIDINEDIONE, 1-[[(4-NITROPHENYL)ACETYL]OXY]-

Structure

Physicochemical Descriptors

Cross References