EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FW4M61S0BB
EPA CompTox	DTXSID40183740

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FW4M61S0BB

EPA CompTox

DTXSID40183740


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


InChI Key	ARUBXNBYMCVENE-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)c1ccc(Br)cc1
InChI	InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

InChI Key

ARUBXNBYMCVENE-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)c1ccc(Br)cc1

InChI

InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

Property Name	Value
Molecular Formula	C12H9Br1O1
Molecular Weight	247.98
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9Br1O1

Molecular Weight

247.98

AlogP

3.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	29558-77-8
NORMAN SUSDAT
FDA SRS	FW4M61S0BB
PubChem	95093
ChemSpider	85808.0

Resources

Reference

CAS NUMBER

29558-77-8

NORMAN SUSDAT

FDA SRS

FW4M61S0BB

PubChem

95093

ChemSpider

85808.0


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).

(1,1'-BIPHENYL)-4-OL, 4'-BROMO-

Structure

Physicochemical Descriptors

Cross References