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Showing metabocard for Ethyl carbamate (HMDB0031219)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:41 UTC
Update Date2023-02-21 17:20:06 UTC
HMDB IDHMDB0031219
Secondary Accession Numbers
  • HMDB31219
Metabolite Identification
Common NameEthyl carbamate
DescriptionEthyl carbamate, also known as aethylurethan or uretan, 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. Ethyl carbamate has been detected, but not quantified, in alcoholic beverages. This could make ethyl carbamate a potential biomarker for the consumption of these foods. Ethyl carbamate is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. It is readily absorbed from the gastrointestinal tract and the skin. It also tends to induce specific mutations in the Kras oncogene in codon 61 of exon 2 including A:T transversions and A-->G transitions in the second base and A-->T transversions in the third base. Urethane, formerly marketed as an inactive ingredient in Profenil injection, was determined to be carcinogenic and was removed from the Canadian, US, and UK markets in 1963. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. In case of contact with eyes, irrigate opened eyes for several minutes under running water. Metabolism is mediated by cytochrome P450 2E1.
Structure
Data?1677000006
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031219 (Ethyl carbamate)

4827
  Mrv1652305271900112D          

  6  5  0  0  0  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031219 (Ethyl carbamate)

HMDB0031219
     RDKit          3D
Ethyl carbamate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.0480    0.6745    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.3683   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.2158    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.4710   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.1014    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6581   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.2215   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.3757    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.1653    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.5976   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.2942    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.0440    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.6789   -0.4838 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031219 (Ethyl carbamate)

4827
  Mrv1652305271900112D          

  6  5  0  0  0  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
JOYRKODLDBILNP-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.64441327256789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl carbamate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.054189237333333376

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.473281507740328

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
20.8381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urethane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031219 (Ethyl carbamate)

HMDB0031219
     RDKit          3D
Ethyl carbamate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.0480    0.6745    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.3683   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.2158    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.4710   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.1014    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6581   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.2215   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.3757    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.1653    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.5976   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.2942    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.0440    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.6789   -0.4838 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031219 (Ethyl carbamate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4827                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       5.748   0.678   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.632   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       8.415   0.678   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.414  -0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.092   0.000  0.00  0.00           C+0
CONECT    1    4    6                                                       
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
CONECT    6    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031219 (Ethyl carbamate)

COMPND    HMDB0031219
HETATM    1  C1  UNL     1      -2.048   0.675   0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.963  -0.368  -0.205  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.273   0.216   0.100  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.458  -0.471  -0.054  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.739   0.101   0.251  1.00  0.00           N  
HETATM    6  O2  UNL     1       1.377  -1.658  -0.486  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.346   1.222  -0.811  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.691   1.376   0.879  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.945   0.165   0.492  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.079  -0.598  -1.301  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.176  -1.294   0.369  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.214  -0.044   1.164  1.00  0.00           H  
HETATM   13  H7  UNL     1       3.189   0.679  -0.484  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   12   13
END
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SMILES for HMDB0031219 (Ethyl carbamate)

CCOC(N)=O
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INCHI for HMDB0031219 (Ethyl carbamate)

InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Carbamic acid ethyl esterChEBI
Carbamate ethyl esterGenerator
Ethyl carbamic acidGenerator
AethylcarbamatHMDB
AethylurethanHMDB
Carbamate, ethylHMDB
Carbamic acid, ethyl esterHMDB
Estane 5703HMDB
Ethyl aminoformateHMDB
Ethyl ester OF carbamic acidHMDB
Ethyl urethanHMDB
Ethyl urethaneHMDB
EthylcarbamateHMDB
Ethylester kyseliny karbaminoveHMDB
EthylurethanHMDB
EthylurethaneHMDB
LeucethaneHMDB
LeucothaneHMDB
NH2COOC2H5HMDB
NSC 746HMDB
O-Ethyl carbamateHMDB
O-Ethyl urethaneHMDB
O-EthylurethaneHMDB
PracarbaminHMDB
PracarbamineHMDB
U-compoundHMDB
UretanHMDB
Uretan etylowyHMDB
UretanoHMDB
UrethanHMDB
UrethaneHMDB
Urethane + ethanol (combination)HMDB
Urethane, innHMDB
Ethyl carbamateChEBI
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Nameethyl carbamate
Traditional Nameurethane
CAS Registry Number51-79-6
SMILES
CCOC(N)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
InChI KeyJOYRKODLDBILNP-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
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • 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 Point48.5 - 50 °CNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility480 mg/mL at 15 °CNot Available
LogP-0.15Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility371 g/LALOGPS
logP-0.14ALOGPS
logP-0.054ChemAxon
logS0.62ALOGPS
pKa (Strongest Acidic)15.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.84 m³·mol⁻¹ChemAxon
Polarizability8.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.09131661259
DarkChem[M-H]-111.07231661259
DeepCCS[M+H]+126.34230932474
DeepCCS[M-H]-124.52130932474
DeepCCS[M-2H]-159.89830932474
DeepCCS[M+Na]+133.86430932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-136.232859911

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, 2022.1.61 minutes32390414
Predicted by Siyang on May 30, 20229.4826 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid196.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid859.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid368.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid250.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid292.9 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 Acid287.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)390.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid669.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid126.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid847.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate537.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA354.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water223.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl carbamateCCOC(N)=O1723.1Standard polar33892256
Ethyl carbamateCCOC(N)=O819.2Standard non polar33892256
Ethyl carbamateCCOC(N)=O860.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl carbamate,1TMS,isomer #1CCOC(=O)N[Si](C)(C)C994.1Semi standard non polar33892256
Ethyl carbamate,1TMS,isomer #1CCOC(=O)N[Si](C)(C)C1041.8Standard non polar33892256
Ethyl carbamate,2TMS,isomer #1CCOC(=O)N([Si](C)(C)C)[Si](C)(C)C1195.8Semi standard non polar33892256
Ethyl carbamate,2TMS,isomer #1CCOC(=O)N([Si](C)(C)C)[Si](C)(C)C1100.1Standard non polar33892256
Ethyl carbamate,1TBDMS,isomer #1CCOC(=O)N[Si](C)(C)C(C)(C)C1219.8Semi standard non polar33892256
Ethyl carbamate,1TBDMS,isomer #1CCOC(=O)N[Si](C)(C)C(C)(C)C1208.7Standard non polar33892256
Ethyl carbamate,2TBDMS,isomer #1CCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1590.6Semi standard non polar33892256
Ethyl carbamate,2TBDMS,isomer #1CCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1520.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl carbamate EI-B (Non-derivatized)splash10-01r7-9000000000-ba57e1f4b939a6bb2c1c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl carbamate EI-B (Non-derivatized)splash10-01r7-9000000000-4905daa85aa870eff5d72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl carbamate EI-B (Non-derivatized)splash10-01r7-9000000000-ba57e1f4b939a6bb2c1c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl carbamate EI-B (Non-derivatized)splash10-01r7-9000000000-4905daa85aa870eff5d72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl carbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-e97e597e9d87bdb17da92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl carbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01r7-9000000000-dbaaf921e6f73cb422922014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 10V, Positive-QTOFsplash10-0006-9000000000-5187886e237ef9d66a602016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 20V, Positive-QTOFsplash10-01oy-9000000000-8c895ae06181b5b4338d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 40V, Positive-QTOFsplash10-002f-9000000000-ec38f306aca381823adb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 10V, Negative-QTOFsplash10-0006-9000000000-f2310b881ad089adcd932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 20V, Negative-QTOFsplash10-0006-9000000000-143896eea6847dbb32c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 40V, Negative-QTOFsplash10-0006-9000000000-51c772011dee8070de892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 10V, Negative-QTOFsplash10-000m-9000000000-df4925907c41e53b12db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 20V, Negative-QTOFsplash10-0006-9000000000-719d518ee46e1ba1c4f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 10V, Positive-QTOFsplash10-0006-9000000000-1abfabaf6ce4ac254e952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 20V, Positive-QTOFsplash10-0006-9000000000-6bd0c888cfe6b3835c302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl carbamate 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDDB04827
Phenol Explorer Compound IDNot Available
FooDB IDFDB003243
KNApSAcK IDNot Available
Chemspider ID5439
KEGG Compound IDC01537
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_carbamate
METLIN IDNot Available
PubChem Compound5641
PDB IDNot Available
ChEBI ID17967
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1296181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lijinsky W, Taylor HW: Carcinogenesis in Sprague-Dawley rats of N-nitroso-N-alkylcarbamate esters. Cancer Lett. 1976 May;1(5):275-9. [PubMed:828074 ]
  2. Lijinsky W, Reuber MD: Studies of a deuterium isotope effect in carcinogenesis by N-nitroso-N-alkylurethanes in rats. Cancer Lett. 1982 Sep;16(3):273-9. [PubMed:7151047 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
References
  1. Dinnes DL, Santerre JP, Labow RS: Phospholipase A2 pathway association with macrophage-mediated polycarbonate-urethane biodegradation. Biomaterials. 2005 Jun;26(18):3881-9. [PubMed:15626436 ]
  2. Labow RS, Santerre JP, Waghray G: The effect of phospholipids on the biodegradation of polyurethanes by lysosomal enzymes. J Biomater Sci Polym Ed. 1997;8(10):779-95. [PubMed:9297603 ]
Enzyme Details
2. Aldehyde oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
AOX1
Uniprot ID:
Q06278
Molecular weight:
147916.735
References
  1. Sugihara K, Kitamura S, Tatsumi K: Involvement of liver aldehyde oxidase in conversion of N-hydroxyurethane to urethane. J Pharmacobiodyn. 1983 Sep;6(9):677-83. [PubMed:6689178 ]
Enzyme Details
3. Myeloperoxidase
General function:
Involved in peroxidase activity
Specific function:
Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:
MPO
Uniprot ID:
P05164
Molecular weight:
83867.71
References
  1. Kotanidou A, Choi AM, Winchurch RA, Otterbein L, Fessler HE: Urethan anesthesia protects rats against lethal endotoxemia and reduces TNF-alpha release. J Appl Physiol (1985). 1996 Nov;81(5):2305-11. [PubMed:8941558 ]