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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12Br1Cl1O1

Molecular Weight

285.98

AlogP

4.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

1.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1-BROMOCYCLOPENTYL)(2-CHLOROPHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References