EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7P7UTQ6SJX
EPA CompTox	DTXSID001019729

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7P7UTQ6SJX

EPA CompTox

DTXSID001019729


InChI Key	NJTFLPVGROFSPU-UHFFFAOYSA-N
Smiles	CC(C1=NC(C)=CN=C1C)C
InChI	InChI=1S/C9H14N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5-6H,1-4H3

InChI Key

NJTFLPVGROFSPU-UHFFFAOYSA-N

Smiles

CC(C1=NC(C)=CN=C1C)C

InChI

InChI=1S/C9H14N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5-6H,1-4H3

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.12
AlogP	2.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14N2

Molecular Weight

150.12

AlogP

2.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

25.78

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	40790-20-3
NORMAN SUSDAT
FDA SRS	7P7UTQ6SJX
PubChem	518790
ChemSpider	452583.0

Resources

Reference

CAS NUMBER

40790-20-3

NORMAN SUSDAT

FDA SRS

7P7UTQ6SJX

PubChem

518790

ChemSpider

452583.0

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

2,5-DIMETHYL-3-ISOPROPYLPYRAZINE

Structure

Physicochemical Descriptors

Cross References