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Showing metabocard for 4-Bromophenol (HMDB0062397)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:13:55 UTC
Update Date2023-02-21 17:30:51 UTC
HMDB IDHMDB0062397
Secondary Accession Numbers
  • HMDB62397
Metabolite Identification
Common Name4-Bromophenol
Description4-Bromophenol belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring. 4-Bromophenol is an extremely weak basic (essentially neutral) compound (based on its pKa). A bromophenol containing only hydroxy and bromo substituents that are para to one another.
Structure
Data?1677000651
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062397 (4-Bromophenol)


  Mrv0541 05041400592D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062397 (4-Bromophenol)

HMDB0062397
     RDKit          3D
4-Bromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4755   -0.6676   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.2603   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    1.0467    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.3644    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.4076    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.8840    0.2719 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.9087   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -1.2059   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.9376    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    1.8089    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3881    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.6617   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -2.2583   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0062397 (4-Bromophenol)


  Mrv0541 05041400592D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062397

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
GZFGOTFRPZRKDS-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.187888441435987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromophenol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.438433119666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.091221423883503

> <JCHEM_PKA_STRONGEST_BASIC>
-6.263650230613627

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.661699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062397 (4-Bromophenol)

HMDB0062397
     RDKit          3D
4-Bromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4755   -0.6676   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.2603   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    1.0467    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.3644    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.4076    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.8840    0.2719 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.9087   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -1.2059   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.9376    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    1.8089    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3881    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.6617   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -2.2583   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0062397 (4-Bromophenol)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0062397 (4-Bromophenol)

COMPND    HMDB0062397
HETATM    1  O1  UNL     1      -2.475  -0.668  -0.318  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.156  -0.260  -0.178  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.777   1.047   0.021  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.561   1.364   0.151  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.559   0.408   0.088  1.00  0.00           C  
HETATM    6 BR1  UNL     1       3.406   0.884   0.272  1.00  0.00          BR  
HETATM    7  C5  UNL     1       1.171  -0.909  -0.113  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.162  -1.206  -0.240  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.033  -0.938   0.492  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.525   1.809   0.074  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.900   2.388   0.310  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.952  -1.662  -0.163  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.421  -2.258  -0.397  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    7    8    8   12
CONECT    8   13
END
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SMILES for HMDB0062397 (4-Bromophenol)

OC1=CC=C(Br)C=C1
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INCHI for HMDB0062397 (4-Bromophenol)

InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-BromohydroxybenzeneChEBI
p-BromophenolChEBI
4-Bromo-phenolHMDB
Para-bromophenolHMDB
Chemical FormulaC6H5BrO
Average Molecular Weight173.007
Monoisotopic Molecular Weight171.952377429
IUPAC Name4-bromophenol
Traditional Name4-bromophenol
CAS Registry Number106-41-2
SMILES
OC1=CC=C(Br)C=C1
InChI Identifier
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI KeyGZFGOTFRPZRKDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-bromophenols
Alternative Parents
Substituents
  • 4-bromophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Bromobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.53 g/lALOGPS
LogP2.50ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.5ALOGPS
logP2.44ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.66 m³·mol⁻¹ChemAxon
Polarizability13.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.230932474
DeepCCS[M-H]-120.96830932474
DeepCCS[M-2H]-157.74730932474
DeepCCS[M+Na]+132.83830932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+129.332859911
AllCCS[M+NH4]+138.332859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-132.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.45 minutes32390414
Predicted by Siyang on May 30, 202213.6957 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1687.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid524.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid212.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid374.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid582.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid572.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)208.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1076.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid469.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1208.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid458.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid435.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate629.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA249.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water174.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-BromophenolOC1=CC=C(Br)C=C12460.6Standard polar33892256
4-BromophenolOC1=CC=C(Br)C=C11206.6Standard non polar33892256
4-BromophenolOC1=CC=C(Br)C=C11289.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Bromophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(Br)C=C11330.9Semi standard non polar33892256
4-Bromophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C=C11567.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Bromophenol EI-B (Non-derivatized)splash10-00di-6900000000-bd0a78cdcabcc25baaa92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Bromophenol EI-B (Non-derivatized)splash10-00di-6900000000-bd0a78cdcabcc25baaa92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1900000000-0fa9eee9ec20877f0da32017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9860000000-8cb31914e2d88d45ac2a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Bromophenol LC-ESI-QFT , negative-QTOFsplash10-00di-0900000000-dc052e1db76d1c94a81f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Bromophenol 35V, Negative-QTOFsplash10-00di-0900000000-dc052e1db76d1c94a81f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 10V, Positive-QTOFsplash10-00di-0900000000-b171ab8f527336c68f312016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 20V, Positive-QTOFsplash10-00di-0900000000-3ce640b1b0f01c08469b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 40V, Positive-QTOFsplash10-006x-1900000000-2f38323faf1b20d8dca52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 10V, Negative-QTOFsplash10-00di-0900000000-afc5044f5ff987857b2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 20V, Negative-QTOFsplash10-00di-0900000000-afc5044f5ff987857b2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 40V, Negative-QTOFsplash10-00di-3900000000-c00725b68077c05855b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 10V, Negative-QTOFsplash10-00di-0900000000-b5d34757cb21b2fffef42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 20V, Negative-QTOFsplash10-00di-0900000000-84d9006d5c914205e2692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 40V, Negative-QTOFsplash10-004l-9100000000-76af69fee1119365d5052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 10V, Positive-QTOFsplash10-00di-0900000000-dbf798bfb04d7792beae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 20V, Positive-QTOFsplash10-00di-1900000000-b2dc2fd3c803d156042e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol 40V, Positive-QTOFsplash10-00vi-9700000000-026df868f448ea55ec8d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00036569
Chemspider IDNot Available
KEGG Compound IDC14453
BioCyc IDCPD-18749
BiGG IDNot Available
Wikipedia LinkBromophenol
METLIN IDNot Available
PubChem Compound7808
PDB IDNot Available
ChEBI ID47248
Food Biomarker OntologyNot Available
VMH IDM00974
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available