EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UA6Q3JV3FZ
EPA CompTox	DTXSID80196511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UA6Q3JV3FZ

EPA CompTox

DTXSID80196511


InChI Key	PPAXBSPBIWBREI-UHFFFAOYSA-N
Smiles	Cc1ncc2C(=O)OCc2c1O
InChI	InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

InChI Key

PPAXBSPBIWBREI-UHFFFAOYSA-N

Smiles

Cc1ncc2C(=O)OCc2c1O

InChI

InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

Property Name	Value
Molecular Formula	C8H7N1O3
Molecular Weight	165.04
AlogP	0.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	59.42
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N1O3

Molecular Weight

165.04

AlogP

0.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

59.42

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4543-56-0
NORMAN SUSDAT
FDA SRS	UA6Q3JV3FZ

Resources

Reference

CAS NUMBER

4543-56-0

NORMAN SUSDAT

FDA SRS

UA6Q3JV3FZ

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-PYRIDOXIC ACID LACTONE

Structure

Physicochemical Descriptors

Cross References