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Showing NP-Card for Bromine (NP0046237)

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Record Information
Version2.0
Created at2022-03-17 19:54:48 UTC
Updated at2022-03-17 19:54:48 UTC
NP-MRD IDNP0046237
Secondary Accession NumbersNone
Natural Product Identification
Common NameBromine
DescriptionBromine, also known as brom or BR2, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Bromide compounds, especially potassium bromide, were frequently used as general sedatives in the 19th and early 20th century. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. Bromine is possibly neutral. Outside of the human body, Bromine is found, on average, in the highest concentration within a few different foods, such as brazil nuts, yellow bell peppers, and red bell peppers and in a lower concentration in cashew nuts, common hazelnuts, and pepper (c. Annuum). Bromine has also been detected, but not quantified in, several different foods, such as lettuces, redcurrants, cloudberries, broccoli, and european plums. This could make bromine a potential biomarker for the consumption of these foods. Bromine is a potentially toxic compound. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. Bromine was first documented in 1985 (PMID: 3975796). Bromine is corrosive and toxic, with properties between those of chlorine and iodine (PMID: 19321340).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046237 (Bromine)


  Mrv0541 10021418002D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for NP0046237 (Bromine)

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3D SDF for NP0046237 (Bromine)

  Mrv0541 10021418002D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrBr

> <INCHI_IDENTIFIER>
InChI=1S/Br2/c1-2

> <INCHI_KEY>
GDTBXPJZTBHREO-UHFFFAOYSA-N

> <FORMULA>
Br2

> <MOLECULAR_WEIGHT>
159.808

> <EXACT_MASS>
157.836675294

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.638796030574175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromane

> <JCHEM_LOGP>
1.3836957819999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
17.4704

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
Brom

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046237 (Bromine)
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PDB for NP0046237 (Bromine)
HEADER    PROTEIN                                 02-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-OCT-14         0                                  
HETATM    1 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
HETATM    2 Br   UNK     0       1.540   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END

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3D PDB for NP0046237 (Bromine)
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SMILES for NP0046237 (Bromine)
BrBr
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INCHI for NP0046237 (Bromine)
InChI=1S/Br2/c1-2
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View in JSmol
Synonyms
ValueSource
Br2ChEBI
BromChEBI
Bromine atomHMDB
BromineChEBI
Bromine-79MeSH
Bromine 79MeSH
Chemical FormulaBr2
Average Mass159.8080 Da
Monoisotopic Mass157.83668 Da
IUPAC Namedibromane
Traditional NameBrom
CAS Registry Number7726-95-6
SMILES
BrBr
InChI Identifier
InChI=1S/Br2/c1-2
InChI KeyGDTBXPJZTBHREO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Anacardium occidentaleFooDB
Anethum graveolensFooDB
Apium graveolensFooDB
Armoracia rusticanaFooDB
Artemisia vulgarisFooDB
Bertholletia excelsaFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. italicaFooDB
Capsicum annuumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Corylus avellanaFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Malus pumilaFooDB
Musa x paradisiacaFooDB
Pastinaca sativaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus vulgarisFooDB
Pistacia veraFooDB
Pisum sativumFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Pyrus communisFooDB
Raphanus sativusFooDB
Rheum rhabarbarumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Rubus chamaemorusFooDB
Solanum tuberosumFooDB
Spinacia oleraceaFooDB
Taraxacum officinaleFooDB
Vaccinium myrtillusFooDB
Vitis vinifera L.FooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous halogens  
Sub ClassNot Available
Direct ParentHomogeneous halogens  
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.47 m³·mol⁻¹ChemAxon
Polarizability6.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031434  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003765  
KNApSAcK IDNot Available
Chemspider ID22817  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromine  
METLIN IDNot Available
PubChem Compound24408  
PDB IDNot Available
ChEBI ID29224  
Good Scents IDNot Available
References
General References
  1. Lam KH, Gambari R, Yuen MC, Kan CW, Chan P, Xu L, Tang W, Chui CH, Cheng GY, Wong RS, Lau FY, Tong CS, Chan AK, Lai PB, Kok SH, Cheng CH, Chan AS, Tang JC: The preparation of 2,6-disubstituted pyridinyl phosphine oxides as novel anti-cancer agents. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2266-9. doi: 10.1016/j.bmcl.2009.02.091.  Epub 2009 Feb 27. [PubMed:19321340  ] 
  2. Gregoriadis GC, Apostolidis NS, Romanos AN, Paradellis TP: Postoperative changes in serum bromine value. Surg Gynecol Obstet. 1985 Mar;160(3):243-9. [PubMed:3975796  ]