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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:08:04 UTC
Update Date2021-09-26 22:59:07 UTC
HMDB IDHMDB0248690
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea
Description1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-cyclopropyl-3-(3-(5-(morpholinomethyl)-1h-benzo[d]imidazol-2-yl)-1h-pyrazol-4-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 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
Thumb
Synonyms
ValueSource
1-Cyclopropyl-3-(3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl)ureaMeSH
Chemical FormulaC19H23N7O2
Average Molecular Weight381.44
Monoisotopic Molecular Weight381.191323009
IUPAC Name3-cyclopropyl-1-(5-{6-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)urea
Traditional Name3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-3H-1,3-benzodiazol-2-yl]-2H-pyrazol-4-yl}urea
CAS Registry NumberNot Available
SMILES
O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2
InChI Identifier
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChI KeyLOLPPWBBNUVNQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Aralkylamine
  • Morpholine
  • Oxazinane
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Pyrazole
  • Tertiary amine
  • Urea
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP1.54ALOGPS
logP0.67ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)6.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.96 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.9 m³·mol⁻¹ChemAxon
Polarizability41.25 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+189.18530932474
DeepCCS[M-H]-186.82730932474
DeepCCS[M-2H]-220.85930932474
DeepCCS[M+Na]+196.08730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)ureaO=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C23725.1Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)ureaO=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C23469.4Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)ureaO=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C24021.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC13570.4Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC13336.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC15999.4Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13463.8Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C12966.9Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C15413.3Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]13757.2Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]13260.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]15560.9Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C213699.2Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C213233.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C215936.9Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13424.8Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C12893.0Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C15155.7Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC13625.6Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC13069.2Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC15352.0Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC13563.1Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC12993.0Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC15734.5Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C13570.7Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C12865.3Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C14949.4Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C13477.5Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C12732.5Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C15045.7Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C3751.6Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C2951.0Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C5229.6Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C13531.4Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C12920.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C14657.4Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C13467.5Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C12798.5Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C14736.5Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC13634.6Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC12913.3Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC14984.5Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C13603.0Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C12762.9Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C14579.0Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C13590.9Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C12897.8Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C14320.3Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC13734.0Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC13410.5Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC15950.6Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13633.4Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13042.4Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C15363.2Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]13884.2Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]13367.6Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]15462.2Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C213853.7Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C213314.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C215880.7Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13786.6Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C13279.5Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C15040.8Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC13955.7Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC13361.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC15165.5Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC13904.0Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC13289.8Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC15586.5Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C13895.1Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C13195.9Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C14834.7Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C13804.6Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C13090.2Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C14935.9Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C4054.1Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C3252.1Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C5066.4Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C14032.2Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C13587.9Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C14620.0Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C13960.5Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C13453.5Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C14666.1Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC14125.8Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC13471.7Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC14840.6Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C14057.3Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C13376.6Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C14537.7Standard polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C14222.0Semi standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C13637.3Standard non polar33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C14404.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-7779000000-c492aae3a48eeccdf8da2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 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 - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 10V, Positive-QTOFsplash10-001i-0049000000-4bb94c64839b240ce3a02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 20V, Positive-QTOFsplash10-0002-0092000000-758d39d1499afab0b3ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 40V, Positive-QTOFsplash10-0abl-7496000000-0c388501b0ddff60d2b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 10V, Negative-QTOFsplash10-001j-1069000000-8862995a23f4b24ea5eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 20V, Negative-QTOFsplash10-001j-1097000000-eb174824740986c9a7ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 40V, Negative-QTOFsplash10-000t-4390000000-b57cc80b8e7091feb80e2021-10-12Wishart 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 ID21437042
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135398495
PDB IDNot Available
ChEBI IDNot Available
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 ]