EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90193435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90193435


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


InChI Key	SCBYPRYCSIVASE-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(CCBr)cc1
InChI	InChI=1S/C10H11BrO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3

InChI Key

SCBYPRYCSIVASE-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(CCBr)cc1

InChI

InChI=1S/C10H11BrO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3

Property Name	Value
Molecular Formula	C10H11Br1O1
Molecular Weight	226.0
AlogP	2.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H11Br1O1

Molecular Weight

226.0

AlogP

2.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40422-73-9
NORMAN SUSDAT
PubChem	611194
ChemSpider	531294.0

Resources

Reference

CAS NUMBER

40422-73-9

NORMAN SUSDAT

PubChem

611194

ChemSpider

531294.0


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-(4-(2-BROMOETHYL)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References