EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70234850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70234850


InChI Key	JPVVDKWRORWDAQ-UHFFFAOYSA-N
Smiles	NC(=O)CN1CC(=O)CC1=O
InChI	InChI=1S/C6H8N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h1-3H2,(H2,7,10)

InChI Key

JPVVDKWRORWDAQ-UHFFFAOYSA-N

Smiles

NC(=O)CN1CC(=O)CC1=O

InChI

InChI=1S/C6H8N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h1-3H2,(H2,7,10)

Property Name	Value
Molecular Formula	C6H8N2O3
Molecular Weight	156.05
AlogP	-0.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	81.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H8N2O3

Molecular Weight

156.05

AlogP

-0.68

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

81.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	85614-54-6
NORMAN SUSDAT
PubChem	3020849
ChemSpider	2287633.0

Resources

Reference

CAS NUMBER

85614-54-6

NORMAN SUSDAT

PubChem

3020849

ChemSpider

2287633.0

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

2,4-DIOXOPYRROLIDINE-1-ACETAMIDE

Structure

Physicochemical Descriptors

Cross References