EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X6TS3KS3X3
EPA CompTox	DTXSID10176523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X6TS3KS3X3

EPA CompTox

DTXSID10176523


InChI Key	LPQFLJXNMCVMCO-UHFFFAOYSA-N
Smiles	CC(=O)C1=NC=C(C)N=C1
InChI	InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3

InChI Key

LPQFLJXNMCVMCO-UHFFFAOYSA-N

Smiles

CC(=O)C1=NC=C(C)N=C1

InChI

InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C7H8N2O
Molecular Weight	136.06
AlogP	0.99
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	42.85
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8N2O

Molecular Weight

136.06

AlogP

0.99

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

42.85

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	22047-27-4
NORMAN SUSDAT
FDA SRS	X6TS3KS3X3
PubChem	30915
ChemSpider	28683.0

Resources

Reference

CAS NUMBER

22047-27-4

NORMAN SUSDAT

FDA SRS

X6TS3KS3X3

PubChem

30915

ChemSpider

28683.0

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

2-ACETYL-5-METHYLPYRAZINE

Structure

Physicochemical Descriptors

Cross References