EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1FL7L111A6
EPA CompTox	DTXSID4067147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1FL7L111A6

EPA CompTox

DTXSID4067147


InChI Key	NTOPKICPEQUPPH-UHFFFAOYSA-N
Smiles	COc1nccnc1C(C)C
InChI	InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

InChI Key

NTOPKICPEQUPPH-UHFFFAOYSA-N

Smiles

COc1nccnc1C(C)C

InChI

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

Property Name	Value
Molecular Formula	C8H12N2O1
Molecular Weight	152.09
AlogP	1.61
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

C8H12N2O1

Molecular Weight

152.09

AlogP

1.61

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.01

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25773-40-4
NORMAN SUSDAT
FDA SRS	1FL7L111A6
PubChem	33166
ChemSpider	30649.0

Resources

Reference

CAS NUMBER

25773-40-4

NORMAN SUSDAT

FDA SRS

1FL7L111A6

PubChem

33166

ChemSpider

30649.0

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

PYRAZINE, 2-METHOXY-3-(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References