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Showing metabocard for 3-Iodo-2-propynyl butylcarbamate (HMDB0246958)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:58:45 UTC
Update Date2021-09-26 22:56:22 UTC
HMDB IDHMDB0246958
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Iodo-2-propynyl butylcarbamate
Description3-Iodo-2-propynyl butylcarbamate, also known as iodocarb or IPBC, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Based on a literature review a significant number of articles have been published on 3-Iodo-2-propynyl butylcarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-iodo-2-propynyl butylcarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Iodo-2-propynyl butylcarbamate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

HMDB0246958
     RDKit          3D
3-Iodo-2-propynyl butylcarbamate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.3118    0.8208   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.2982    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    0.0694    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.9352   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.2438    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.2643    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.9260   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.5480    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.4853    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    0.0231    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -0.3757    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -1.0698    1.1365 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    1.3141   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.6157   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -0.0209   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    1.0556    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -0.6624    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.2686    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    1.0218    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.8423   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.4310   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.2485    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.2631    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0174   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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3D SDF for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246958

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC(=O)OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <INCHI_KEY>
WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <FORMULA>
C8H12INO2

> <MOLECULAR_WEIGHT>
281.0909

> <EXACT_MASS>
280.991272053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.950591114364403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-iodoprop-2-yn-1-yl N-butylcarbamate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.5439000000000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995671745814185

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.803200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodopropynyl butylcarbamate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

HMDB0246958
     RDKit          3D
3-Iodo-2-propynyl butylcarbamate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.3118    0.8208   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.2982    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    0.0694    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.9352   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.2438    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.2643    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.9260   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.5480    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.4853    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    0.0231    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -0.3757    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -1.0698    1.1365 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    1.3141   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.6157   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -0.0209   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    1.0556    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -0.6624    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.2686    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    1.0218    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.8423   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.4310   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.2485    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.2631    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0174   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   5.541   0.000  0.00  0.00           C+0
HETATM   12  I   UNK     0      18.933   6.311   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

COMPND    HMDB0246958
HETATM    1  C1  UNL     1      -3.312   0.821  -0.892  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.268   0.298   0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.797   0.069   0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.267  -0.935  -0.081  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.126  -1.244   0.161  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.150  -0.264   0.108  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.830   0.926  -0.163  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.481  -0.548   0.339  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.414   0.485   0.264  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.776   0.023   0.533  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.893  -0.376   0.755  1.00  0.00           C  
HETATM   12  I1  UNL     1       7.831  -1.070   1.137  1.00  0.00           I  
HETATM   13  H1  UNL     1      -2.370   1.314  -1.193  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.102   1.616  -0.957  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.576  -0.021  -1.593  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.660   1.056   1.222  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.820  -0.662   0.597  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.724  -0.269   1.953  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.266   1.022   0.829  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.892  -1.842  -0.152  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.317  -0.431  -1.094  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.362  -2.249   0.385  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.099   1.263   1.014  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.408   1.017  -0.715  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   11   11
CONECT   11   12
END
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SMILES for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

CCCCNC(=O)OCC#CI
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INCHI for HMDB0246958 (3-Iodo-2-propynyl butylcarbamate)

InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H12INO2
Average Molecular Weight281.0909
Monoisotopic Molecular Weight280.991272053
IUPAC Name3-iodoprop-2-yn-1-yl N-butylcarbamate
Traditional Nameiodopropynyl butylcarbamate
CAS Registry NumberNot Available
SMILES
CCCCNC(=O)OCC#CI
InChI Identifier
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
InChI KeyWYVVKGNFXHOCQV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Haloacetylene or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot 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 LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDNot Available
Chemspider ID55933
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodopropynyl_butylcarbamate
METLIN IDNot Available
PubChem Compound62097
PDB IDNot Available
ChEBI ID83279
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1338331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]