EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	530763R0AP
EPA CompTox	DTXSID6066317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

530763R0AP

EPA CompTox

DTXSID6066317


InChI Key	PSINWXIDJYEXLO-UHFFFAOYSA-N
Smiles	CCc1c(CC)nc(C)cn1
InChI	InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3

InChI Key

PSINWXIDJYEXLO-UHFFFAOYSA-N

Smiles

CCc1c(CC)nc(C)cn1

InChI

InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.12
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14N2

Molecular Weight

150.12

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	18138-04-0
NORMAN SUSDAT
FDA SRS	530763R0AP
PubChem	28905
ChemSpider	26886.0

Resources

Reference

CAS NUMBER

18138-04-0

NORMAN SUSDAT

FDA SRS

530763R0AP

PubChem

28905

ChemSpider

26886.0

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

PYRAZINE, 2,3-DIETHYL-5-METHYL-

Structure

Physicochemical Descriptors

Cross References