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Showing metabocard for 1-Ethyl-1-nitrosourea (HMDB0243873)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:40 UTC
Update Date2021-09-26 22:51:12 UTC
HMDB IDHMDB0243873
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Ethyl-1-nitrosourea
DescriptionN-ethyl-N-nitrosourea, also known as aethylnitroso-harnstoff or ENU, belongs to the class of organic compounds known as nitrosoureas. Nitrosoureas are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O. Based on a literature review a significant number of articles have been published on N-ethyl-N-nitrosourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethyl-1-nitrosourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethyl-1-nitrosourea 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 HMDB0243873 (1-Ethyl-1-nitrosourea)


  Mrv1572004191601172D          

  8  7  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 N   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
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
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3D MOL for HMDB0243873 (1-Ethyl-1-nitrosourea)

HMDB0243873
     RDKit          3D
1-Ethyl-1-nitrosourea
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.7543    0.3007    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.7392   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.2618   -0.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.0534   -2.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.9459   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.0207    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    1.0443    0.8908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8452    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.2126    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.6999    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.1371    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.6705    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.0458   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.2795    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.5169   -0.3420 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  2  0
  3  6  1  0
  6  7  2  3
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0243873 (1-Ethyl-1-nitrosourea)


  Mrv1572004191601172D          

  8  7  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 N   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
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243873

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(N=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)

> <INCHI_KEY>
FUSGACRLAFQQRL-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O2

> <MOLECULAR_WEIGHT>
117.108

> <EXACT_MASS>
117.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.305024639843225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.6464126103333332

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579323841394647

> <JCHEM_PKA_STRONGEST_BASIC>
1.433759656612039

> <JCHEM_POLAR_SURFACE_AREA>
76.75

> <JCHEM_REFRACTIVITY>
39.0816

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENU

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243873 (1-Ethyl-1-nitrosourea)

HMDB0243873
     RDKit          3D
1-Ethyl-1-nitrosourea
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.7543    0.3007    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.7392   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.2618   -0.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.0534   -2.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.9459   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.0207    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    1.0443    0.8908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8452    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.2126    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.6999    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.1371    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.6705    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.0458   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.2795    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.5169   -0.3420 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  2  0
  3  6  1  0
  6  7  2  3
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0243873 (1-Ethyl-1-nitrosourea)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.540   3.080   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.207   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    6    7                                                  
CONECT    4    3                                                            
CONECT    5    6    8                                                       
CONECT    6    2    3    5                                                  
CONECT    7    3                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0243873 (1-Ethyl-1-nitrosourea)

COMPND    HMDB0243873
HETATM    1  C1  UNL     1      -1.754   0.301   0.730  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.071  -0.739  -0.139  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.168  -0.262  -0.711  1.00  0.00           N  
HETATM    4  N2  UNL     1       0.249  -0.053  -2.087  1.00  0.00           N  
HETATM    5  O1  UNL     1       0.814   0.946  -2.576  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.279  -0.021   0.117  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.267   1.044   0.891  1.00  0.00           N  
HETATM    8  O2  UNL     1       2.388  -0.845   0.156  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.125  -0.213   1.662  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.683   0.700   0.225  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.104   1.137   1.007  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.892  -1.670   0.475  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.795  -1.046  -0.929  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.046   1.279   1.521  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.214  -0.517  -0.342  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    6
CONECT    4    5    5
CONECT    6    7    7    8
CONECT    7   14
CONECT    8   15
END
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SMILES for HMDB0243873 (1-Ethyl-1-nitrosourea)

CCN(N=O)C(O)=N
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INCHI for HMDB0243873 (1-Ethyl-1-nitrosourea)

InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(Aminocarbonyl)-1-ethyl-2-oxohydrazineChEBI
1-Ethyl-1-nitrosoureaChEBI
Aethylnitroso-harnstoffChEBI
ENUChEBI
Ethyl nitrosoureaChEBI
N-Ethyl-N-nitroso carbamideChEBI
N-Ethyl-N-nitroso-ureaChEBI
N-EthylnitrosoureaChEBI
NEUChEBI
NitrosoethylureaMeSH
EthylnitrosoureaMeSH
N Ethyl N nitrosoureaMeSH
N-Ethyl-N-nitrosoureaMeSH
Chemical FormulaC3H7N3O2
Average Molecular Weight117.108
Monoisotopic Molecular Weight117.053826477
IUPAC NameN-(C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine
Traditional NameENU
CAS Registry NumberNot Available
SMILES
CCN(N=O)C(O)=N
InChI Identifier
InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
InChI KeyFUSGACRLAFQQRL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrosoureas. Nitrosoureas are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentNitrosoureas
Alternative Parents
Substituents
  • Nitrosourea
  • Nitrosamide
  • Semicarbazide
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
PropertyValueSource
logP-0.17ALOGPS
logP0.65ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)1.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.75 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.08 m³·mol⁻¹ChemAxon
Polarizability10.31 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
DeepCCS[M+H]+124.71130932474
DeepCCS[M-H]-122.77830932474
DeepCCS[M-2H]-158.90930932474
DeepCCS[M+Na]+133.46730932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-123.132859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-130.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.952 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1179.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid365.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid307.6 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 Acid361.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid706.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid194.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid989.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate518.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA311.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water130.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethyl-1-nitrosoureaCCN(N=O)C(O)=N1732.6Standard polar33892256
1-Ethyl-1-nitrosoureaCCN(N=O)C(O)=N1284.4Standard non polar33892256
1-Ethyl-1-nitrosoureaCCN(N=O)C(O)=N1256.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Ethyl-1-nitrosourea,2TMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C1417.9Semi standard non polar33892256
1-Ethyl-1-nitrosourea,2TMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C1294.2Standard non polar33892256
1-Ethyl-1-nitrosourea,2TMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C2083.1Standard polar33892256
1-Ethyl-1-nitrosourea,2TBDMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1770.0Semi standard non polar33892256
1-Ethyl-1-nitrosourea,2TBDMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1671.2Standard non polar33892256
1-Ethyl-1-nitrosourea,2TBDMS,isomer #1CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2118.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-5894a08b09825ee282032021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Positive-QTOFsplash10-016r-8900000000-7a3bb09f39708aa564722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Positive-QTOFsplash10-004l-9000000000-442f65cfa368746c83522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Positive-QTOFsplash10-0006-9000000000-14ee51ad0113d3a41b7a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Negative-QTOFsplash10-006x-9000000000-83709128dbbebe87c15a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Negative-QTOFsplash10-00dm-9000000000-3116cac77a71e36682902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Negative-QTOFsplash10-0006-9000000000-282a6b7701e3aae4cbdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Positive-QTOFsplash10-004l-9100000000-f64e76293104477cca0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Positive-QTOFsplash10-0a6u-9000000000-619531d12a4f11b524f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Positive-QTOFsplash10-00dl-9000000000-f75bc613083d202a1e6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Negative-QTOFsplash10-0006-9100000000-054042ce773d32609ba42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Negative-QTOFsplash10-0006-9000000000-2d577c042b599601912d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID12427
KEGG Compound IDC19178
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkENU
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID23995
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 ]