EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00512870

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00512870


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


InChI Key	ZTJSJDHXCJVYCI-UHFFFAOYSA-N
Smiles	Brc1cc([nH]c1Br)C(=O)c1ccccc1
InChI	InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H

InChI Key

ZTJSJDHXCJVYCI-UHFFFAOYSA-N

Smiles

Brc1cc([nH]c1Br)C(=O)c1ccccc1

InChI

InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H

Property Name	Value
Molecular Formula	C11H7Br2N1O1
Molecular Weight	326.89
AlogP	3.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.86
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H7Br2N1O1

Molecular Weight

326.89

AlogP

3.77

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.86

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	50372-61-7
NORMAN SUSDAT
PubChem	12915917
ChemSpider	10389446.0

Resources

Reference

CAS NUMBER

50372-61-7

NORMAN SUSDAT

PubChem

12915917

ChemSpider

10389446.0


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).

(4,5-DIBROMO-1H-PYRROL-2-YL)(PHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References