EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4075039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4075039


InChI Key	JLVIHQCWASNXCK-UHFFFAOYSA-N
Smiles	CCCCc1nc(C=O)c(Cl)[nH]1
InChI	InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)

InChI Key

JLVIHQCWASNXCK-UHFFFAOYSA-N

Smiles

CCCCc1nc(C=O)c(Cl)[nH]1

InChI

InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H11Cl1N2O1
Molecular Weight	186.06
AlogP	2.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	45.75
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H11Cl1N2O1

Molecular Weight

186.06

AlogP

2.22

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

45.75

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	83857-96-9
NORMAN SUSDAT
PubChem	55176
ChemSpider	49824.0

Resources

Reference

CAS NUMBER

83857-96-9

NORMAN SUSDAT

PubChem

55176

ChemSpider

49824.0

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

2-BUTYL-5-CHLOROIMIDAZOLE-4-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References