EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HX62AMW7M7
EPA CompTox	DTXSID40986677

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HX62AMW7M7

EPA CompTox

DTXSID40986677


InChI Key	DDVNLGGCSRULIL-UHFFFAOYSA-N
Smiles	Clc1ccccc1C(=O)C1(Br)CCCC1
InChI	InChI=1S/C12H12BrClO/c13-12(7-3-4-8-12)11(15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2

InChI Key

DDVNLGGCSRULIL-UHFFFAOYSA-N

Smiles

Clc1ccccc1C(=O)C1(Br)CCCC1

InChI

InChI=1S/C12H12BrClO/c13-12(7-3-4-8-12)11(15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2

Property Name	Value
Molecular Formula	C12H12Br1Cl1O1
Molecular Weight	285.98
AlogP	4.23
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12Br1Cl1O1

Molecular Weight

285.98

AlogP

4.23

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6740-86-9
NORMAN SUSDAT
FDA SRS	HX62AMW7M7
PubChem	81224
ChemSpider	73281.0

Resources

Reference

CAS NUMBER

6740-86-9

NORMAN SUSDAT

FDA SRS

HX62AMW7M7

PubChem

81224

ChemSpider

73281.0

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

(1-BROMOCYCLOPENTYL)(2-CHLOROPHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References