EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XF3ASU7ZUB
EPA CompTox	DTXSID00191881

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XF3ASU7ZUB

EPA CompTox

DTXSID00191881


InChI Key	NZUWTGHVOISMHN-UHFFFAOYSA-N
Smiles	NC(=O)c1cc[n+]([O-])cc1
InChI	InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)

InChI Key

NZUWTGHVOISMHN-UHFFFAOYSA-N

Smiles

NC(=O)c1cc[n+]([O-])cc1

InChI

InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)

Property Name	Value
Molecular Formula	C6H6N2O2
Molecular Weight	138.04
AlogP	-0.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	70.03
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H6N2O2

Molecular Weight

138.04

AlogP

-0.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

70.03

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	38557-82-3
NORMAN SUSDAT
FDA SRS	XF3ASU7ZUB
PubChem	72966
ChemSpider	65782.0

Resources

Reference

CAS NUMBER

38557-82-3

NORMAN SUSDAT

FDA SRS

XF3ASU7ZUB

PubChem

72966

ChemSpider

65782.0

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

ISONICOTINAMIDE 1-OXIDE

Structure

Physicochemical Descriptors

Cross References