EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UUY77DE8RQ
EPA CompTox	DTXSID60192334

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UUY77DE8RQ

EPA CompTox

DTXSID60192334


InChI Key	FVNMEZMALQNFNF-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C(=O)N)c(=O)[nH]1
InChI	InChI=1S/C8H10N2O2/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)

InChI Key

FVNMEZMALQNFNF-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C(=O)N)c(=O)[nH]1

InChI

InChI=1S/C8H10N2O2/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)

Property Name	Value
Molecular Formula	C8H10N2O2
Molecular Weight	166.07
AlogP	0.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	76.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10N2O2

Molecular Weight

166.07

AlogP

0.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

76.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	39088-05-6
NORMAN SUSDAT
FDA SRS	UUY77DE8RQ
PubChem	3016040
ChemSpider	2284052.0

Resources

Reference

CAS NUMBER

39088-05-6

NORMAN SUSDAT

FDA SRS

UUY77DE8RQ

PubChem

3016040

ChemSpider

2284052.0

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

1,2-DIHYDRO-4,6-DIMETHYL-2-OXONICOTINAMIDE

Structure

Physicochemical Descriptors

Cross References