EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5K18793O8D
EPA CompTox	DTXSID20861650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5K18793O8D

EPA CompTox

DTXSID20861650


InChI Key	HXACOUQIXZGNBF-UHFFFAOYSA-N
Smiles	CC1=NC=C(C(=C1O)C(=O)O)CO
InChI	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

InChI Key

HXACOUQIXZGNBF-UHFFFAOYSA-N

Smiles

CC1=NC=C(C(=C1O)C(=O)O)CO

InChI

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

Property Name	Value
Molecular Formula	C8H9N1O4
Molecular Weight	183.05
AlogP	0.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	90.65
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9N1O4

Molecular Weight

183.05

AlogP

0.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

90.65

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	82-82-6
NORMAN SUSDAT
FDA SRS	5K18793O8D
PubChem	6723
ChemSpider	6467.0

Resources

Reference

CAS NUMBER

82-82-6

NORMAN SUSDAT

FDA SRS

5K18793O8D

PubChem

6723

ChemSpider

6467.0

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

4-PYRIDOXIC ACID

Structure

Physicochemical Descriptors

Cross References