EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	51J1CE738Y
EPA CompTox	DTXSID80176055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

51J1CE738Y

EPA CompTox

DTXSID80176055


InChI Key	DVLGEHCERRWDIX-UHFFFAOYSA-N
Smiles	CCN1C=CC=C1C=O
InChI	InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

InChI Key

DVLGEHCERRWDIX-UHFFFAOYSA-N

Smiles

CCN1C=CC=C1C=O

InChI

InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

Property Name	Value
Molecular Formula	C7H9N1O1
Molecular Weight	123.07
AlogP	1.32
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	22.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H9N1O1

Molecular Weight

123.07

AlogP

1.32

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

22.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	2167-14-8
NORMAN SUSDAT
FDA SRS	51J1CE738Y

Resources

Reference

CAS NUMBER

2167-14-8

NORMAN SUSDAT

FDA SRS

51J1CE738Y

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-ETHYL-2-PYRROLECARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References