EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SBR5D3SAQ7
EPA CompTox	DTXSID70220031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SBR5D3SAQ7

EPA CompTox

DTXSID70220031


InChI Key	ILAOVOOZLVGAJF-UHFFFAOYSA-N
Smiles	Cn1cccc1C(=O)O
InChI	InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)

InChI Key

ILAOVOOZLVGAJF-UHFFFAOYSA-N

Smiles

Cn1cccc1C(=O)O

InChI

InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H7N1O2
Molecular Weight	125.05
AlogP	0.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	42.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H7N1O2

Molecular Weight

125.05

AlogP

0.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

42.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	6973-60-0
NORMAN SUSDAT
FDA SRS	SBR5D3SAQ7
PubChem	81453
ChemSpider	73496.0

Resources

Reference

CAS NUMBER

6973-60-0

NORMAN SUSDAT

FDA SRS

SBR5D3SAQ7

PubChem

81453

ChemSpider

73496.0

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, 23^rd March 2026

N-METHYLPYRROLE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References