EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	Z544Y1FLS3
EPA CompTox	DTXSID50934149

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

Z544Y1FLS3

EPA CompTox

DTXSID50934149


InChI Key	LOSZLEJFCKVKOK-UHFFFAOYSA-N
Smiles	CCCCc1nc(Cl)c(CO)n1Cc1ccc(Br)cc1
InChI	InChI=1S/C15H18BrClN2O/c1-2-3-4-14-18-15(17)13(10-20)19(14)9-11-5-7-12(16)8-6-11/h5-8,20H,2-4,9-10H2,1H3

InChI Key

LOSZLEJFCKVKOK-UHFFFAOYSA-N

Smiles

CCCCc1nc(Cl)c(CO)n1Cc1ccc(Br)cc1

InChI

InChI=1S/C15H18BrClN2O/c1-2-3-4-14-18-15(17)13(10-20)19(14)9-11-5-7-12(16)8-6-11/h5-8,20H,2-4,9-10H2,1H3

Property Name	Value
Molecular Formula	C15H18BrClN2O
Molecular Weight	356.03
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	38.05
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H18BrClN2O

Molecular Weight

356.03

AlogP

4.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

38.05

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	151012-31-6
NORMAN SUSDAT
FDA SRS	Z544Y1FLS3

Resources

Reference

CAS NUMBER

151012-31-6

NORMAN SUSDAT

FDA SRS

Z544Y1FLS3

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-1-(4-BROMOBENZYL)-4-CHLORO-5-(HYDROXYMETHYL)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References