EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2NNB85QQT9
EPA CompTox	DTXSID50212813

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2NNB85QQT9

EPA CompTox

DTXSID50212813


InChI Key	WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Smiles	C1=CNC(=C1)C(=O)O
InChI	InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

InChI Key

WRHZVMBBRYBTKZ-UHFFFAOYSA-N

Smiles

C1=CNC(=C1)C(=O)O

InChI

InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

Property Name	Value
Molecular Formula	C5H5N1O2
Molecular Weight	111.03
AlogP	0.71
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	53.09
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H5N1O2

Molecular Weight

111.03

AlogP

0.71

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

53.09

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	634-97-9
NORMAN SUSDAT
FDA SRS	2NNB85QQT9
PubChem	12473
ChemSpider	11963.0

Resources

Reference

CAS NUMBER

634-97-9

NORMAN SUSDAT

FDA SRS

2NNB85QQT9

PubChem

12473

ChemSpider

11963.0

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

2-PYRROLECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References