EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ELT7L45NHX
EPA CompTox	DTXSID80482082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ELT7L45NHX

EPA CompTox

DTXSID80482082


InChI Key	JRYYVMDEUJQWRO-UHFFFAOYSA-N
Smiles	CC1=C(C=CC=N1)C(=O)N
InChI	InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)

InChI Key

JRYYVMDEUJQWRO-UHFFFAOYSA-N

Smiles

CC1=C(C=CC=N1)C(=O)N

InChI

InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)

Property Name	Value
Molecular Formula	C7H8N2O1
Molecular Weight	136.06
AlogP	1.27
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

C7H8N2O1

Molecular Weight

136.06

AlogP

1.27

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	58539-65-4
NORMAN SUSDAT
FDA SRS	ELT7L45NHX
PubChem	12243705
ChemSpider	10302852.0

Resources

Reference

CAS NUMBER

58539-65-4

NORMAN SUSDAT

FDA SRS

ELT7L45NHX

PubChem

12243705

ChemSpider

10302852.0

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...

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Last update: Monday, 3 November 2025

2-METHYLNICOTINAMIDE

Structure

Physicochemical Descriptors

Cross References