EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	DYIJKOZDPIUEEU-UHFFFAOYSA-N
Smiles	CCCCC1NC(CO)=C(Cl)N1Cc1ccc(Br)cc1
InChI	InChI=1S/C15H20BrClN2O/c1-2-3-4-14-18-13(10-20)15(17)19(14)9-11-5-7-12(16)8-6-11/h5-8,14,18,20H,2-4,9-10H2,1H3

InChI Key

DYIJKOZDPIUEEU-UHFFFAOYSA-N

Smiles

CCCCC1NC(CO)=C(Cl)N1Cc1ccc(Br)cc1

InChI

InChI=1S/C15H20BrClN2O/c1-2-3-4-14-18-13(10-20)15(17)19(14)9-11-5-7-12(16)8-6-11/h5-8,14,18,20H,2-4,9-10H2,1H3

Property Name	Value
Molecular Formula	C15H20Br1Cl1N2O1
Molecular Weight	358.04
AlogP	3.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	35.5
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H20Br1Cl1N2O1

Molecular Weight

358.04

AlogP

3.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

35.5

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	151012-31-6
NORMAN SUSDAT
PubChem	53249326
ChemSpider	24746833.0

Resources

Reference

CAS NUMBER

151012-31-6

NORMAN SUSDAT

PubChem

53249326

ChemSpider

24746833.0

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

1H-IMIDAZOLE-5-METHANOL, 1-[(4-BROMOPHENYL)METHYL]-2-BUTYL-4-CHLORO-

Structure

Physicochemical Descriptors

Cross References