EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S5G691PF96
EPA CompTox	DTXSID30174021

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S5G691PF96

EPA CompTox

DTXSID30174021


InChI Key	CUBICSJJYOPOIA-UHFFFAOYSA-N
Smiles	O=C(NC1=O)C(C)=C1CC
InChI	InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)

InChI Key

CUBICSJJYOPOIA-UHFFFAOYSA-N

Smiles

O=C(NC1=O)C(C)=C1CC

InChI

InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C7H9N1O2
Molecular Weight	139.06
AlogP	1.21
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H9N1O2

Molecular Weight

139.06

AlogP

1.21

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	20189-42-8
NORMAN SUSDAT
FDA SRS	S5G691PF96
PubChem	29995
ChemSpider	27862.0

Resources

Reference

CAS NUMBER

20189-42-8

NORMAN SUSDAT

FDA SRS

S5G691PF96

PubChem

29995

ChemSpider

27862.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-ETHYL-4-METHYL-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References