EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5X4RX72JSE
EPA CompTox	DTXSID40240504

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5X4RX72JSE

EPA CompTox

DTXSID40240504


InChI Key	FRCMVXLVVCXOHO-UHFFFAOYSA-N
Smiles	N=1C=CN=C(C1OC(C)C)C
InChI	InChI=1/C8H12N2O/c1-6(2)11-8-7(3)9-4-5-10-8/h4-6H,1-3H3

InChI Key

FRCMVXLVVCXOHO-UHFFFAOYSA-N

Smiles

N=1C=CN=C(C1OC(C)C)C

InChI

InChI=1/C8H12N2O/c1-6(2)11-8-7(3)9-4-5-10-8/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C8H12N2O
Molecular Weight	152.09
AlogP	1.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.01
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12N2O

Molecular Weight

152.09

AlogP

1.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.01

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	94089-22-2
NORMAN SUSDAT
FDA SRS	5X4RX72JSE
PubChem	3086387

Resources

Reference

CAS NUMBER

94089-22-2

NORMAN SUSDAT

FDA SRS

5X4RX72JSE

PubChem

3086387

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-METHYL-3-(1-METHYLETHOXY)PYRAZINE

Structure

Physicochemical Descriptors

Cross References