EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10194085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10194085


InChI Key	GOHRQEHMWBECSS-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)N1CCCC1
InChI	InChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h2-6H2,1H3

InChI Key

GOHRQEHMWBECSS-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)N1CCCC1

InChI

InChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h2-6H2,1H3

Property Name	Value
Molecular Formula	C8H13N1O2
Molecular Weight	155.09
AlogP	0.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	37.38
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13N1O2

Molecular Weight

155.09

AlogP

0.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

37.38

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	41153-96-2
NORMAN SUSDAT
PubChem	100722
ChemSpider	91005.0

Resources

Reference

CAS NUMBER

41153-96-2

NORMAN SUSDAT

PubChem

100722

ChemSpider

91005.0

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-(1,3-DIOXOBUTYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References