EcoDrugPlus


Keyword(s):	Smoke compounds
Molecule Category	Free-form
UNII	X3I82S5L8I
EPA CompTox	DTXSID00870467

Keyword(s):

Smoke compounds

Molecule Category

Free-form

UNII

X3I82S5L8I

EPA CompTox

DTXSID00870467


InChI Key	ZYVXHFWBYUDDBM-UHFFFAOYSA-N
Smiles	CNC(=O)C1=CN=CC=C1
InChI	InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)

InChI Key

ZYVXHFWBYUDDBM-UHFFFAOYSA-N

Smiles

CNC(=O)C1=CN=CC=C1

InChI

InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)

Property Name	Value
Molecular Formula	C7H8N2O1
Molecular Weight	136.06
AlogP	1.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	45.48
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8N2O1

Molecular Weight

136.06

AlogP

1.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

45.48

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	114-33-0
NORMAN SUSDAT
FDA SRS	X3I82S5L8I
PubChem	64950
ChemSpider	58476.0

Resources

Reference

CAS NUMBER

114-33-0

NORMAN SUSDAT

FDA SRS

X3I82S5L8I

PubChem

64950

ChemSpider

58476.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-METHYLNICOTINAMIDE

Structure

Physicochemical Descriptors

Cross References