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Showing metabocard for (±)-Naled (HMDB0031806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:35 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031806
Secondary Accession Numbers
  • HMDB31806
Metabolite Identification
Common Name(±)-Naled
Description(±)-Naled, also known as dibrom or bromex, belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. Based on a literature review very few articles have been published on (±)-Naled.
Structure
Data?1563862173
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031806 ((±)-Naled)

  Mrv1652307282022262D          

 13 12  0  0  0  0            999 V2000
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031806 ((±)-Naled)

HMDB0031806
     RDKit          3D
(±)-Naled
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.9483    2.0592    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    0.7092    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.2687   -0.3756 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0556    0.7470   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -1.4148   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.0328   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.9157   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.0135   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.9306   -1.9021 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.4344    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.5843   -0.2359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    0.9830    1.0298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.1989    2.0452 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.2724    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    2.6550    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    2.4999    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.5852    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.2332   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.6973   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.8734   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0031806 ((±)-Naled)

  Mrv1652307282022262D          

 13 12  0  0  0  0            999 V2000
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031806

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

> <INCHI_KEY>
BUYMVQAILCEWRR-UHFFFAOYSA-N

> <FORMULA>
C4H7Br2Cl2O4P

> <MOLECULAR_WEIGHT>
380.784

> <EXACT_MASS>
377.782575932

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
23.49995080970249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.6517798329999995

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.080547143675341

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
58.245900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naled

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031806 ((±)-Naled)

HMDB0031806
     RDKit          3D
(±)-Naled
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.9483    2.0592    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    0.7092    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.2687   -0.3756 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0556    0.7470   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -1.4148   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.0328   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.9157   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.0135   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.9306   -1.9021 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.4344    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.5843   -0.2359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    0.9830    1.0298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.1989    2.0452 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.2724    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    2.6550    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    2.4999    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.5852    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.2332   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.6973   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.8734   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
M  END
Download

PDB for HMDB0031806 ((±)-Naled)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       4.414   3.437   0.000  0.00  0.00          Br+0
HETATM    6 Br   UNK     0       1.334   6.105   0.000  0.00  0.00          Br+0
HETATM    7 Cl   UNK     0       3.437   5.541   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.770   4.001   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    5   12                                                  
CONECT    4    3    6    7    8                                             
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9   13                                                            
CONECT   10    1   13                                                       
CONECT   11    2   13                                                       
CONECT   12    3   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0031806 ((±)-Naled)

COMPND    HMDB0031806
HETATM    1  C1  UNL     1      -1.948   2.059   0.720  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.708   0.709   0.817  1.00  0.00           O  
HETATM    3  P1  UNL     1      -0.596   0.269  -0.376  1.00  0.00           P  
HETATM    4  O2  UNL     1      -1.056   0.747  -1.754  1.00  0.00           O  
HETATM    5  O3  UNL     1      -0.459  -1.415  -0.493  1.00  0.00           O  
HETATM    6  C2  UNL     1      -1.687  -2.033  -0.296  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.935   0.916  -0.066  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.871   0.013  -0.537  1.00  0.00           C  
HETATM    9 BR1  UNL     1       2.914   0.931  -1.902  1.00  0.00          BR  
HETATM   10  C4  UNL     1       2.842  -0.434   0.527  1.00  0.00           C  
HETATM   11 CL1  UNL     1       3.971  -1.584  -0.236  1.00  0.00          CL  
HETATM   12 CL2  UNL     1       3.799   0.983   1.030  1.00  0.00          CL  
HETATM   13 BR2  UNL     1       1.964  -1.199   2.045  1.00  0.00          BR  
HETATM   14  H1  UNL     1      -2.817   2.272   0.043  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.059   2.655   0.412  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.262   2.500   1.712  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.663  -2.585   0.682  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.455  -1.233  -0.219  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.971  -2.697  -1.126  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.384  -0.873  -0.982  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   17   18   19
CONECT    7    8
CONECT    8    9   10   20
CONECT   10   11   12   13
END
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SMILES for HMDB0031806 ((±)-Naled)

COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
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INCHI for HMDB0031806 ((±)-Naled)

InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BromexChEBI
DibromChEBI
Dimethyl-1,2-dibromo-2,2-dichloroethyl phosphateChEBI
O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphateChEBI
O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphateChEBI
Ortho-dibromChEBI
Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl esterChEBI
Dimethyl-1,2-dibromo-2,2-dichloroethyl phosphoric acidGenerator
O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphoric acidGenerator
O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphoric acidGenerator
Phosphate, 1,2-dibromo-2,2-dichloroethyl dimethyl esterGenerator
Chemical FormulaC4H7Br2Cl2O4P
Average Molecular Weight380.784
Monoisotopic Molecular Weight377.782575932
IUPAC Name1,2-dibromo-2,2-dichloroethyl dimethyl phosphate
Traditional Namenaled
CAS Registry NumberNot Available
SMILES
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
InChI Identifier
InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
InChI KeyBUYMVQAILCEWRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point26 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008480
KNApSAcK IDNot Available
Chemspider ID4267
KEGG Compound IDC18749
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNaled
METLIN IDNot Available
PubChem Compound4420
PDB IDNot Available
ChEBI ID38729
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .