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Showing metabocard for Quinazolin-4-ylamine (HMDB0257034)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:41:35 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0257034
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinazolin-4-ylamine
Description3,4-dihydroquinazolin-4-imine belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on 3,4-dihydroquinazolin-4-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinazolin-4-ylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinazolin-4-ylamine 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 HMDB0257034 (Quinazolin-4-ylamine)


  Mrv0541 05031420082D          

 11 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0257034 (Quinazolin-4-ylamine)

HMDB0257034
     RDKit          3D
quinazolin-4-ylamine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.5067    2.1282    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    0.8648    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.0194    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.3349   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.7991   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.9896   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -1.4984   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.6090   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.7412    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.2405    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.3704    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    2.5089    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.3068    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -2.0608   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.5739   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.0072   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.4376    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.2938    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0257034 (Quinazolin-4-ylamine)


  Mrv0541 05031420082D          

 11 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257034

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)

> <INCHI_KEY>
DRYRBWIFRVMRPV-UHFFFAOYSA-N

> <FORMULA>
C8H7N3

> <MOLECULAR_WEIGHT>
145.1613

> <EXACT_MASS>
145.063997239

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.700875221727467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroquinazolin-4-imine

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.8485033066666665

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567028104826287

> <JCHEM_PKA_STRONGEST_BASIC>
6.7259392875551685

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
55.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-quinazolin-4-imine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257034 (Quinazolin-4-ylamine)

HMDB0257034
     RDKit          3D
quinazolin-4-ylamine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.5067    2.1282    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    0.8648    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.0194    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.3349   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.7991   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.9896   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -1.4984   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.6090   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.7412    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.2405    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.3704    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    2.5089    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    0.3068    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -2.0608   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.5739   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.0072   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.4376    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.2938    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0257034 (Quinazolin-4-ylamine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5   10   11                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6   10                                                  
CONECT    8    6    9   11                                                  
CONECT    9    8                                                            
CONECT   10    5    7                                                       
CONECT   11    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0257034 (Quinazolin-4-ylamine)

COMPND    HMDB0257034
HETATM    1  N1  UNL     1      -1.507   2.128   0.281  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.316   0.865   0.129  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.323  -0.019   0.046  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.110  -1.335  -0.113  1.00  0.00           C  
HETATM    5  N3  UNL     1      -0.862  -1.799  -0.193  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.220  -0.990  -0.121  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.500  -1.498  -0.207  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.547  -0.609  -0.124  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.326   0.741   0.039  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.047   1.241   0.124  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.027   0.370   0.044  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.476   2.509   0.346  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.305   0.307   0.104  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.927  -2.061  -0.181  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.642  -2.574  -0.336  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.569  -1.007  -0.192  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.170   1.438   0.103  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.832   2.294   0.252  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3   11
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
END
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SMILES for HMDB0257034 (Quinazolin-4-ylamine)

N=C1NC=NC2=CC=CC=C12
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INCHI for HMDB0257034 (Quinazolin-4-ylamine)

InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinazolin-4-amineMeSH
Chemical FormulaC8H7N3
Average Molecular Weight145.1613
Monoisotopic Molecular Weight145.063997239
IUPAC Name3,4-dihydroquinazolin-4-imine
Traditional Name3H-quinazolin-4-imine
CAS Registry NumberNot Available
SMILES
N=C1NC=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
InChI KeyDRYRBWIFRVMRPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.38ALOGPS
logP0.85ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)6.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.37 m³·mol⁻¹ChemAxon
Polarizability14.7 ųChemAxon
Number of Rings2ChemAxon
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-2H]-161.45530932474
DeepCCS[M+Na]+136.75730932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-129.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
quinazolin-4-ylamineN=C1NC=NC2=CC=CC=C122774.9Standard polar33892256
quinazolin-4-ylamineN=C1NC=NC2=CC=CC=C121692.2Standard non polar33892256
quinazolin-4-ylamineN=C1NC=NC2=CC=CC=C121694.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
quinazolin-4-ylamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C121584.3Semi standard non polar33892256
quinazolin-4-ylamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C121659.2Standard non polar33892256
quinazolin-4-ylamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C122433.3Standard polar33892256
quinazolin-4-ylamine,1TMS,isomer #2C[Si](C)(C)N1C=NC2=CC=CC=C2C1=N1747.6Semi standard non polar33892256
quinazolin-4-ylamine,1TMS,isomer #2C[Si](C)(C)N1C=NC2=CC=CC=C2C1=N1712.9Standard non polar33892256
quinazolin-4-ylamine,1TMS,isomer #2C[Si](C)(C)N1C=NC2=CC=CC=C2C1=N2526.3Standard polar33892256
quinazolin-4-ylamine,2TMS,isomer #1C[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C1839.4Semi standard non polar33892256
quinazolin-4-ylamine,2TMS,isomer #1C[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C1841.1Standard non polar33892256
quinazolin-4-ylamine,2TMS,isomer #1C[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C2246.4Standard polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C121856.1Semi standard non polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C121835.1Standard non polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC2=CC=CC=C122550.8Standard polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C2C1=N1969.1Semi standard non polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C2C1=N1908.0Standard non polar33892256
quinazolin-4-ylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C2C1=N2568.0Standard polar33892256
quinazolin-4-ylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C(C)(C)C2215.5Semi standard non polar33892256
quinazolin-4-ylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C(C)(C)C2248.2Standard non polar33892256
quinazolin-4-ylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C2=CC=CC=C2N=CN1[Si](C)(C)C(C)(C)C2430.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinazolin-4-ylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-2900000000-9dc514a44b6a13d4985f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinazolin-4-ylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID76463
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]