EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YM9VJ9ZHA6
EPA CompTox	DTXSID20201214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YM9VJ9ZHA6

EPA CompTox

DTXSID20201214


InChI Key	DCYCQZSHGUXYGP-UHFFFAOYSA-N
Smiles	Cc1nc(C(=O)O)c([nH]1)C(=O)O
InChI	InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)

InChI Key

DCYCQZSHGUXYGP-UHFFFAOYSA-N

Smiles

Cc1nc(C(=O)O)c([nH]1)C(=O)O

InChI

InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C6H6N2O4
Molecular Weight	170.03
AlogP	0.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	103.28
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6N2O4

Molecular Weight

170.03

AlogP

0.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

103.28

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5313-35-9
NORMAN SUSDAT
FDA SRS	YM9VJ9ZHA6
PubChem	79201
ChemSpider	71526.0

Resources

Reference

CAS NUMBER

5313-35-9

NORMAN SUSDAT

FDA SRS

YM9VJ9ZHA6

PubChem

79201

ChemSpider

71526.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-METHYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References