EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U12G73SQSX
EPA CompTox	DTXSID50218431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U12G73SQSX

EPA CompTox

DTXSID50218431


InChI Key	PTHGVOCFAZSNNA-UHFFFAOYSA-N
Smiles	CCCCc1ncc([nH]1)C=O
InChI	InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)

InChI Key

PTHGVOCFAZSNNA-UHFFFAOYSA-N

Smiles

CCCCc1ncc([nH]1)C=O

InChI

InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H12N2O1
Molecular Weight	152.09
AlogP	1.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	45.75
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12N2O1

Molecular Weight

152.09

AlogP

1.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

45.75

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	68282-49-5
NORMAN SUSDAT
FDA SRS	U12G73SQSX
PubChem	2735671
ChemSpider	2017357.0

Resources

Reference

CAS NUMBER

68282-49-5

NORMAN SUSDAT

FDA SRS

U12G73SQSX

PubChem

2735671

ChemSpider

2017357.0

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-BUTYL-5-FORMYLIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References