EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80451293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80451293


InChI Key	CJSGMWRJOBFTCK-UHFFFAOYSA-N
Smiles	COCc1cnc(C(O)=O)c(c1)C(O)=O
InChI	InChI=1S/C9H9NO5/c1-15-4-5-2-6(8(11)12)7(9(13)14)10-3-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)

InChI Key

CJSGMWRJOBFTCK-UHFFFAOYSA-N

Smiles

COCc1cnc(C(O)=O)c(c1)C(O)=O

InChI

InChI=1S/C9H9NO5/c1-15-4-5-2-6(8(11)12)7(9(13)14)10-3-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H9N1O5
Molecular Weight	211.05
AlogP	0.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	96.72
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9N1O5

Molecular Weight

211.05

AlogP

0.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

96.72

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	143382-03-0
NORMAN SUSDAT
PubChem	10998311
ChemSpider	9173503.0

Resources

Reference

CAS NUMBER

143382-03-0

NORMAN SUSDAT

PubChem

10998311

ChemSpider

9173503.0

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

5-(METHOXYMETHYL)PYRIDINE-2,3-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References