EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K75J71K86L
EPA CompTox	DTXSID60211796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K75J71K86L

EPA CompTox

DTXSID60211796


InChI Key	ZIJAZUBWHAZHPL-UHFFFAOYSA-N
Smiles	NC(=O)c1cnc(Cl)cc1
InChI	InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)

InChI Key

ZIJAZUBWHAZHPL-UHFFFAOYSA-N

Smiles

NC(=O)c1cnc(Cl)cc1

InChI

InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)

Property Name	Value
Molecular Formula	C6H5Cl1N2O1
Molecular Weight	156.01
AlogP	1.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	56.97
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H5Cl1N2O1

Molecular Weight

156.01

AlogP

1.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

56.97

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6271-78-9
NORMAN SUSDAT
FDA SRS	K75J71K86L
PubChem	80456
ChemSpider	72667.0

Resources

Reference

CAS NUMBER

6271-78-9

NORMAN SUSDAT

FDA SRS

K75J71K86L

PubChem

80456

ChemSpider

72667.0

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

6-CHLORONICOTINAMIDE

Structure

Physicochemical Descriptors

Cross References