EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PN9X435JH
EPA CompTox	DTXSID50240797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PN9X435JH

EPA CompTox

DTXSID50240797


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


InChI Key	ZUMUBEYQNBPOND-UHFFFAOYSA-N
Smiles	BrC1(CCCC1)C(=O)C1=CC=CS1
InChI	InChI=1S/C10H11BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2

InChI Key

ZUMUBEYQNBPOND-UHFFFAOYSA-N

Smiles

BrC1(CCCC1)C(=O)C1=CC=CS1

InChI

InChI=1S/C10H11BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2

Property Name	Value
Molecular Formula	C10H11Br1O1S1
Molecular Weight	257.97
AlogP	3.64
Hydrogen Bond Acceptor	2.0
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	13.0

Property Name

Value

Molecular Formula

C10H11Br1O1S1

Molecular Weight

257.97

AlogP

3.64

Hydrogen Bond Acceptor

2.0

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

13.0

Resources	Reference
CAS NUMBER	94139-04-5
NORMAN SUSDAT
FDA SRS	4PN9X435JH
PubChem	3023770
ChemSpider	2289857.0

Resources

Reference

CAS NUMBER

94139-04-5

NORMAN SUSDAT

FDA SRS

4PN9X435JH

PubChem

3023770

ChemSpider

2289857.0


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-THIENYL KETONE

Structure

Physicochemical Descriptors

Cross References