EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OTS4S2R79E
EPA CompTox	DTXSID3022118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OTS4S2R79E

EPA CompTox

DTXSID3022118


InChI Key	OCYMJCILWYHKAU-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C#N)c(=O)[nH]1
InChI	InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)

InChI Key

OCYMJCILWYHKAU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8N2O1
Molecular Weight	148.06
AlogP	1.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	56.91
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8N2O1

Molecular Weight

148.06

AlogP

1.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

56.91

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	769-28-8
NORMAN SUSDAT
FDA SRS	OTS4S2R79E
PubChem	69856
ChemSpider	63052.0

Resources

Reference

CAS NUMBER

769-28-8

NORMAN SUSDAT

FDA SRS

OTS4S2R79E

PubChem

69856

ChemSpider

63052.0

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

3-CYANO-4,6-DIMETHYL-2-HYDROXYPYRIDINE

Structure

Physicochemical Descriptors

Cross References