EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AFI29F0TVL
EPA CompTox	DTXSID9060104

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AFI29F0TVL

EPA CompTox

DTXSID9060104


InChI Key	MJIVRKPEXXHNJT-UHFFFAOYSA-N
Smiles	OC(=O)c1ccnc(c1)C(O)=O
InChI	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

InChI Key

MJIVRKPEXXHNJT-UHFFFAOYSA-N

Smiles

OC(=O)c1ccnc(c1)C(O)=O

InChI

InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C7H5N1O4
Molecular Weight	167.02
AlogP	0.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	87.49
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H5N1O4

Molecular Weight

167.02

AlogP

0.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

87.49

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	499-80-9
NORMAN SUSDAT
FDA SRS	AFI29F0TVL
PubChem	10365
ChemSpider	9938.0

Resources

Reference

CAS NUMBER

499-80-9

NORMAN SUSDAT

FDA SRS

AFI29F0TVL

PubChem

10365

ChemSpider

9938.0

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

2,4-PYRIDINEDICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References