EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54H7S98VJK
EPA CompTox	DTXSID00232763

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54H7S98VJK

EPA CompTox

DTXSID00232763


InChI Key	HCEANTQTOYOMSH-UHFFFAOYSA-N
Smiles	Cn1ccc(C(=O)O)c1CC(=O)O
InChI	InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)

InChI Key

HCEANTQTOYOMSH-UHFFFAOYSA-N

Smiles

Cn1ccc(C(=O)O)c1CC(=O)O

InChI

InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C8H9N1O4
Molecular Weight	183.05
AlogP	0.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9N1O4

Molecular Weight

183.05

AlogP

0.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

79.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	83863-74-5
NORMAN SUSDAT
FDA SRS	54H7S98VJK
PubChem	3019432
ChemSpider	2286646.0

Resources

Reference

CAS NUMBER

83863-74-5

NORMAN SUSDAT

FDA SRS

54H7S98VJK

PubChem

3019432

ChemSpider

2286646.0

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-CARBOXY-1-METHYL-1H-PYRROLE-2-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References