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Showing metabocard for Ethyl isocyanate (HMDB0252044)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:14 UTC
Update Date2021-09-26 23:04:24 UTC
HMDB IDHMDB0252044
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl isocyanate
Descriptionethyl isocyanate, also known as EIC, belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O. Based on a literature review very few articles have been published on ethyl isocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl isocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl isocyanate 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 HMDB0252044 (Ethyl isocyanate)


  Mrv1652309112111432D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 N   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
   -0.8250   -0.0000    0.0000 O   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  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for HMDB0252044 (Ethyl isocyanate)

HMDB0252044
     RDKit          3D
Ethyl isocyanate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2784   -0.3774    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.5619   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.2187   -0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.0718   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.6164    0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.2778   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.5777    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.1434   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    1.1023    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.3323   -0.8680 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
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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3D SDF for HMDB0252044 (Ethyl isocyanate)


  Mrv1652309112111432D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 N   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
   -0.8250   -0.0000    0.0000 O   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  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252044

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3

> <INCHI_KEY>
WUDNUHPRLBTKOJ-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.079

> <EXACT_MASS>
71.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.062163964300326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatoethane

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.31418842433333316

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.742541642812844

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
18.0868

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane, isocyanato-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252044 (Ethyl isocyanate)

HMDB0252044
     RDKit          3D
Ethyl isocyanate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2784   -0.3774    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.5619   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.2187   -0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.0718   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.6164    0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.2778   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.5777    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.1434   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    1.1023    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.3323   -0.8680 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
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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PDB for HMDB0252044 (Ethyl isocyanate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0252044 (Ethyl isocyanate)

COMPND    HMDB0252044
HETATM    1  C1  UNL     1      -1.278  -0.377   0.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.083   0.562  -0.099  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.996  -0.219  -0.597  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.169  -0.072  -0.077  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.213  -0.616   0.343  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.194  -1.278  -0.545  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.355  -0.578   1.162  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.206   0.143  -0.246  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.116   1.102   0.837  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.377   1.332  -0.868  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    4
CONECT    4    5    5
END
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SMILES for HMDB0252044 (Ethyl isocyanate)

CCN=C=O
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INCHI for HMDB0252044 (Ethyl isocyanate)

InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
EICChEBI
Isocyanic acid, ethyl esterChEBI
Isocyanate, ethyl esterGenerator
Ethyl isocyanic acidGenerator
Chemical FormulaC3H5NO
Average Molecular Weight71.079
Monoisotopic Molecular Weight71.037113785
IUPAC Nameisocyanatoethane
Traditional Nameethane, isocyanato-
CAS Registry NumberNot Available
SMILES
CCN=C=O
InChI Identifier
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
InChI KeyWUDNUHPRLBTKOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassIsocyanates
Direct ParentIsocyanates
Alternative Parents
Substituents
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.24ALOGPS
logP0.31ChemAxon
logS-0.64ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.09 m³·mol⁻¹ChemAxon
Polarizability7.06 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]+121.03530932474
DeepCCS[M-H]-119.14930932474
DeepCCS[M-2H]-154.5130932474
DeepCCS[M+Na]+128.76130932474
AllCCS[M+H]+120.732859911
AllCCS[M+H-H2O]+116.232859911
AllCCS[M+NH4]+124.932859911
AllCCS[M+Na]+126.132859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-142.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl isocyanateCCN=C=O1157.3Standard polar33892256
Ethyl isocyanateCCN=C=O518.8Standard non polar33892256
Ethyl isocyanateCCN=C=O574.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-de04bacce08a152d2e182021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isocyanate 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 - Ethyl isocyanate 10V, Positive-QTOFsplash10-006x-9000000000-1f7abf46830839428c202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isocyanate 20V, Positive-QTOFsplash10-0f6x-9000000000-778cc5c6047440ddc54e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isocyanate 40V, Positive-QTOFsplash10-0f6x-9000000000-d99756a8017ec3968b382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isocyanate 10V, Negative-QTOFsplash10-0006-9000000000-9a36dc89df6073c1ae532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isocyanate 20V, Negative-QTOFsplash10-0006-9000000000-2d78fff4533dbdc994942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isocyanate 40V, Negative-QTOFsplash10-0006-9000000000-eaaf9a20025dbdbf77772021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 ID7731
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID85107
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. 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 ]