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Showing metabocard for 1,1-Dibromo-1-chloro-2-propanone (HMDB0040187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:43 UTC
Update Date2022-03-07 02:56:30 UTC
HMDB IDHMDB0040187
Secondary Accession Numbers
  • HMDB40187
Metabolite Identification
Common Name1,1-Dibromo-1-chloro-2-propanone
Description1,1-Dibromo-1-chloro-2-propanone belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 1,1-Dibromo-1-chloro-2-propanone.
Structure
Data?1563863503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)


  Mrv0541 05061311412D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
M  END
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3D MOL for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

HMDB0040187
     RDKit          3D
1,1-Dibromo-1-chloro-2-propanone
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1738   -0.2905   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -0.1640    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.4147    1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2915    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.3734    1.7996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.0032   -0.5891 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.0015   -0.9222 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.7385   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.7517   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.8106   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
M  END
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3D SDF for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)


  Mrv0541 05061311412D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(Cl)(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Br2ClO/c1-2(7)3(4,5)6/h1H3

> <INCHI_KEY>
DKJGWIKRAGVVKN-UHFFFAOYSA-N

> <FORMULA>
C3H3Br2ClO

> <MOLECULAR_WEIGHT>
250.316

> <EXACT_MASS>
247.823917719

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.497673250567425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dibromo-1-chloropropan-2-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.159413900333333

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.758327179972472

> <JCHEM_PKA_STRONGEST_BASIC>
-8.161253348645703

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.3264

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dibromo-1-chloropropan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

HMDB0040187
     RDKit          3D
1,1-Dibromo-1-chloro-2-propanone
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1738   -0.2905   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -0.1640    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.4147    1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2915    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.3734    1.7996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.0032   -0.5891 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.0015   -0.9222 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.7385   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.7517   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.8106   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
M  END
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PDB for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       3.080  -2.667   0.000  0.00  0.00          Br+0
HETATM    5 Br   UNK     0       0.976  -2.104   0.000  0.00  0.00          Br+0
HETATM    6 Cl   UNK     0       3.644  -0.564   0.000  0.00  0.00          Cl+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

COMPND    HMDB0040187
HETATM    1  C1  UNL     1      -1.174  -0.290  -0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.241  -0.164   0.613  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.563  -0.415   1.749  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.130   0.291   0.318  1.00  0.00           C  
HETATM    5 CL1  UNL     1       2.060   0.373   1.800  1.00  0.00          CL  
HETATM    6 BR1  UNL     1       1.140   2.003  -0.589  1.00  0.00          BR  
HETATM    7 BR2  UNL     1       1.903  -1.002  -0.922  1.00  0.00          BR  
HETATM    8  H1  UNL     1      -0.708  -0.738  -1.429  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.462   0.752  -0.799  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.086  -0.811  -0.194  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5    6    7
END
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SMILES for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

CC(=O)C(Cl)(Br)Br
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INCHI for HMDB0040187 (1,1-Dibromo-1-chloro-2-propanone)

InChI=1S/C3H3Br2ClO/c1-2(7)3(4,5)6/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-dibromo-1-ChloroacetoneHMDB
Chemical FormulaC3H3Br2ClO
Average Molecular Weight250.316
Monoisotopic Molecular Weight247.823917719
IUPAC Name1,1-dibromo-1-chloropropan-2-one
Traditional Name1,1-dibromo-1-chloropropan-2-one
CAS Registry Number30957-55-2
SMILES
CC(=O)C(Cl)(Br)Br
InChI Identifier
InChI=1S/C3H3Br2ClO/c1-2(7)3(4,5)6/h1H3
InChI KeyDKJGWIKRAGVVKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-chloroketones
Alternative Parents
Substituents
  • Alpha-chloroketone
  • Organic oxide
  • Hydrocarbon derivative
  • Organochloride
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1829 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP2.17ALOGPS
logP2.16ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.76ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.33 m³·mol⁻¹ChemAxon
Polarizability14.5 ųChemAxon
Number of Rings0ChemAxon
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]+126.91430932474
DeepCCS[M-H]-124.81730932474
DeepCCS[M-2H]-160.44330932474
DeepCCS[M+Na]+135.03330932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+141.232859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-154.332859911
AllCCS[M+Na-2H]-158.532859911
AllCCS[M+HCOO]-163.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dibromo-1-chloro-2-propanoneCC(=O)C(Cl)(Br)Br1368.5Standard polar33892256
1,1-Dibromo-1-chloro-2-propanoneCC(=O)C(Cl)(Br)Br1023.1Standard non polar33892256
1,1-Dibromo-1-chloro-2-propanoneCC(=O)C(Cl)(Br)Br1052.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,1-Dibromo-1-chloro-2-propanone,1TMS,isomer #1C=C(O[Si](C)(C)C)C(Cl)(Br)Br1184.4Semi standard non polar33892256
1,1-Dibromo-1-chloro-2-propanone,1TMS,isomer #1C=C(O[Si](C)(C)C)C(Cl)(Br)Br1204.3Standard non polar33892256
1,1-Dibromo-1-chloro-2-propanone,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(Cl)(Br)Br1425.6Semi standard non polar33892256
1,1-Dibromo-1-chloro-2-propanone,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(Cl)(Br)Br1432.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9030000000-bb1bf3fe154a90b52dce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 10V, Negative-QTOFsplash10-0002-0090000000-ba11172b8bcdfcd7f6902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 20V, Negative-QTOFsplash10-0002-1090000000-f43564aee1997caffe9d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 40V, Negative-QTOFsplash10-0002-2090000000-8fd0f658b7a950dc7b272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 10V, Negative-QTOFsplash10-0002-0090000000-25c1fbbc2e212e95d44b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 20V, Negative-QTOFsplash10-0002-0090000000-25c1fbbc2e212e95d44b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 40V, Negative-QTOFsplash10-0002-3090000000-efb809cc3ef64449d2a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 10V, Positive-QTOFsplash10-0002-0090000000-565af90d70dcd8edf0242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 20V, Positive-QTOFsplash10-0002-0090000000-4599923d4b98ad7ca5112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 40V, Positive-QTOFsplash10-0f96-9760000000-1e7175e1d5d7f1e2b6fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 10V, Positive-QTOFsplash10-0002-0090000000-8c2db4fd92d7c2da09592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 20V, Positive-QTOFsplash10-0002-0090000000-8c2db4fd92d7c2da09592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dibromo-1-chloro-2-propanone 40V, Positive-QTOFsplash10-0uxs-0590000000-a20387767079561830b02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019899
KNApSAcK IDC00054170
Chemspider ID4481347
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5323807
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1634081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .