Hmdb loader

Showing metabocard for 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline (HMDB0247292)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:18:03 UTC
Update Date2021-09-26 22:56:54 UTC
HMDB IDHMDB0247292
Secondary Accession NumbersNone
Metabolite Identification
Common Name7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
Description7,8-dichloro-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

HMDB0247292
     RDKit          3D
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1606    1.2328   -0.6590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.4840   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.8550   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.4299    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.6879    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.6480   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.2148   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9304   -0.7297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    1.5056   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.7667    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5543   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.3938    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4842    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -2.5073    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.7276   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.4238    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.2862    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.5149   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.0159   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4312    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.3455    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247292

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C2CCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2

> <INCHI_KEY>
WFPUBEDBBOGGIQ-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N

> <MOLECULAR_WEIGHT>
202.08

> <EXACT_MASS>
201.011204707

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.817266838952193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.7795725046666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.351108045251497

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
52.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

HMDB0247292
     RDKit          3D
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1606    1.2328   -0.6590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.4840   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.8550   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.4299    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.6879    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.6480   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.2148   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9304   -0.7297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    1.5056   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.7667    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5543   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.3938    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4842    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -2.5073    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.7276   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.4238    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.2862    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.5149   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.0159   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4312    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.3455    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  END
Download

PDB for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SKA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -0.343   3.427   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -0.343   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990   1.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   1.887   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.658   1.117   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.658  -0.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.324  -1.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.990  -0.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.343  -1.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.677  -0.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.677   1.117   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -3.011   1.887   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

COMPND    HMDB0247292
HETATM    1 CL1  UNL     1       4.161   1.233  -0.659  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.611   0.484  -0.312  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.553  -0.855  -0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.340  -1.430   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.183  -0.688   0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.231   0.648  -0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.460   1.215  -0.341  1.00  0.00           C  
HETATM    8 CL2  UNL     1       1.520   2.930  -0.730  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -0.992   1.506  -0.120  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.088   0.767   0.428  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.195  -0.554  -0.122  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.092  -1.394   0.536  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.450  -1.484   0.028  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.329  -2.507   0.503  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.164   1.728  -1.194  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.841   2.424   0.489  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.968   1.286   0.492  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.898  -0.515  -1.210  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.177  -1.016  -0.032  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.101  -2.431   0.192  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.322  -1.346   1.639  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   12
CONECT    6    7    7    9
CONECT    7    8
CONECT    9   10   15   16
CONECT   10   11   17
CONECT   11   12   18   19
CONECT   12   20   21
END
Download

SMILES for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

ClC1=CC=C2CCNCC2=C1Cl
Download

INCHI for HMDB0247292 (7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline)

InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
SK And F 64139MeSH
SK And F-64139MeSH
DCTQMeSH
Chemical FormulaC9H9Cl2N
Average Molecular Weight202.08
Monoisotopic Molecular Weight201.011204707
IUPAC Name7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
Traditional Name7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
CAS Registry NumberNot Available
SMILES
ClC1=CC=C2CCNCC2=C1Cl
InChI Identifier
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
InChI KeyWFPUBEDBBOGGIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.68ALOGPS
logP2.78ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.35ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.23 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.28330932474
DeepCCS[M-H]-135.23630932474
DeepCCS[M-2H]-171.86930932474
DeepCCS[M+Na]+147.32330932474
AllCCS[M+H]+139.232859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineClC1=CC=C2CCNCC2=C1Cl2482.2Standard polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineClC1=CC=C2CCNCC2=C1Cl1627.1Standard non polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineClC1=CC=C2CCNCC2=C1Cl1724.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C11852.5Semi standard non polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C11875.6Standard non polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C12126.1Standard polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C12048.0Semi standard non polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C12108.8Standard non polar33892256
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=C(Cl)C(Cl)=C2C12323.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gi0-1910000000-71ff04dd939b70be80ab2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 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 - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 10V, Positive-QTOFsplash10-0udi-0290000000-db1d148a3de6fce5b8702017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 20V, Positive-QTOFsplash10-0udi-0790000000-9d6e92d0378e08d118212017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 40V, Positive-QTOFsplash10-0fzi-1900000000-c6330dcc7a7b4786edb82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 10V, Negative-QTOFsplash10-0udi-0090000000-da2b832c4ec3a2d692942017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 20V, Negative-QTOFsplash10-0udi-0190000000-eaa9bd4e494025332e012017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 40V, Negative-QTOFsplash10-0il9-1900000000-dea83a65c48e9cdf102c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 10V, Positive-QTOFsplash10-0udi-0090000000-9d4e49d3375d9adc98892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 20V, Positive-QTOFsplash10-0udi-0290000000-4d9d70aea1dcffec4c612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 40V, Positive-QTOFsplash10-0aca-0900000000-f343c07268304198c2512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 10V, Negative-QTOFsplash10-0udi-0090000000-531a2fa49a2097a6336b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 20V, Negative-QTOFsplash10-0udi-0090000000-531a2fa49a2097a6336b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline 40V, Negative-QTOFsplash10-001j-9810000000-c15f2904084bcb2ba9712021-10-12Wishart 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 ID110451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID160129
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 ]