EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92FFH5H7BQ
EPA CompTox	DTXSID4067359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92FFH5H7BQ

EPA CompTox

DTXSID4067359


InChI Key	ZSUMNJYQUKCOBV-UHFFFAOYSA-N
Smiles	CCn1c(=O)cc(C)c(C#N)c1O
InChI	InChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h4,13H,3H2,1-2H3

InChI Key

ZSUMNJYQUKCOBV-UHFFFAOYSA-N

Smiles

CCn1c(=O)cc(C)c(C#N)c1O

InChI

InChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h4,13H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H10N2O2
Molecular Weight	178.07
AlogP	0.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.02
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10N2O2

Molecular Weight

178.07

AlogP

0.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.02

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	28141-13-1
NORMAN SUSDAT
FDA SRS	92FFH5H7BQ
ChemSpider	107035.0

Resources

Reference

CAS NUMBER

28141-13-1

NORMAN SUSDAT

FDA SRS

92FFH5H7BQ

ChemSpider

107035.0

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

1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-3-PYRIDINECARBONITRILE

Structure

Physicochemical Descriptors

Cross References