EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B38PZM2479
EPA CompTox	DTXSID70619082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B38PZM2479

EPA CompTox

DTXSID70619082


InChI Key	IMZWSOSYNFVECD-UHFFFAOYSA-N
Smiles	C1CCC(OC1)n1cccn1
InChI	InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2

InChI Key

IMZWSOSYNFVECD-UHFFFAOYSA-N

Smiles

C1CCC(OC1)n1cccn1

InChI

InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2

Property Name	Value
Molecular Formula	C8H12N2O1
Molecular Weight	152.09
AlogP	1.58
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	27.05
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12N2O1

Molecular Weight

152.09

AlogP

1.58

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

27.05

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	449758-17-2
NORMAN SUSDAT
FDA SRS	B38PZM2479
PubChem	21866310
ChemSpider	10610764.0

Resources

Reference

CAS NUMBER

449758-17-2

NORMAN SUSDAT

FDA SRS

B38PZM2479

PubChem

21866310

ChemSpider

10610764.0

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

1-(OXAN-2-YL)-1H-PYRAZOLE

Structure

Physicochemical Descriptors

Cross References