EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N6K4X5LP5Y
EPA CompTox	DTXSID70186986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N6K4X5LP5Y

EPA CompTox

DTXSID70186986


InChI Key	FASPXTNRUAOAGU-UHFFFAOYSA-N
Smiles	Cn1cc(C)c(C(=O)[O-])c1CC(=O)[O-]
InChI	InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)

InChI Key

FASPXTNRUAOAGU-UHFFFAOYSA-N

Smiles

Cn1cc(C)c(C(=O)[O-])c1CC(=O)[O-]

InChI

InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H11N1O4
Molecular Weight	197.07
AlogP	0.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H11N1O4

Molecular Weight

197.07

AlogP

0.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

79.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	33369-45-8
NORMAN SUSDAT
FDA SRS	N6K4X5LP5Y
PubChem	118465
ChemSpider	105884.0

Resources

Reference

CAS NUMBER

33369-45-8

NORMAN SUSDAT

FDA SRS

N6K4X5LP5Y

PubChem

118465

ChemSpider

105884.0

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-1,4-DIMETHYL-1H-PYRROLE-2-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References