EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AA55UZ4XZN
EPA CompTox	DTXSID50174745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AA55UZ4XZN

EPA CompTox

DTXSID50174745


InChI Key	LUVQSCCABURXJL-UHFFFAOYSA-N
Smiles	CC(C)(C)N1CCCC1=O
InChI	InChI=1S/C8H15NO/c1-8(2,3)9-6-4-5-7(9)10/h4-6H2,1-3H3

InChI Key

LUVQSCCABURXJL-UHFFFAOYSA-N

Smiles

CC(C)(C)N1CCCC1=O

InChI

InChI=1S/C8H15NO/c1-8(2,3)9-6-4-5-7(9)10/h4-6H2,1-3H3

Property Name	Value
Molecular Formula	C8H15N1O1
Molecular Weight	141.12
AlogP	1.41
Hydrogen Bond Acceptor	1.0
Polar Surface Area	20.31
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H15N1O1

Molecular Weight

141.12

AlogP

1.41

Hydrogen Bond Acceptor

1.0

Polar Surface Area

20.31

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	20687-53-0
NORMAN SUSDAT
FDA SRS	AA55UZ4XZN
PubChem	88653
ChemSpider	79991.0

Resources

Reference

CAS NUMBER

20687-53-0

NORMAN SUSDAT

FDA SRS

AA55UZ4XZN

PubChem

88653

ChemSpider

79991.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(TERT-BUTYL)PYRROLIDIN-2-ONE

Structure

Physicochemical Descriptors

Cross References