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Showing metabocard for 6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine (HMDB0247043)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:03:40 UTC
Update Date2021-09-26 22:56:29 UTC
HMDB IDHMDB0247043
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
Description6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine, also known as SK and F 101055, belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on 6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-2,3,4,5-tetrahydro-1h-3-benzazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine 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 HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)


  Mrv1652309112102032D          

 12 13  0  0  0  0            999 V2000
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

HMDB0247043
     RDKit          3D
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.7470    2.9998    0.6073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.2621    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.5889    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.7733   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.4583   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.7475    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.6165    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.5640    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.2574   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.0041    0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -1.0481   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.6474   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.0942    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -1.3046   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.5418   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    2.5701    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.6303    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    2.0348   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.1380   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.1447    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.8427   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.6905   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -2.0149    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -2.5465   -0.6230 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  6  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)


  Mrv1652309112102032D          

 12 13  0  0  0  0            999 V2000
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247043

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC2=C1CCNCC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN/c11-10-3-1-2-8-4-6-12-7-5-9(8)10/h1-3,12H,4-7H2

> <INCHI_KEY>
KGJFKHNSLOSGMN-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN

> <MOLECULAR_WEIGHT>
181.66

> <EXACT_MASS>
181.0658271

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28840451219784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4641890333333336

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.924727421165061

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
52.17540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-benzazepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

HMDB0247043
     RDKit          3D
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.7470    2.9998    0.6073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.2621    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.5889    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.7733   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.4583   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.7475    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.6165    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.5640    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.2574   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.0041    0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -1.0481   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.6474   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.0942    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -1.3046   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.5418   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    2.5701    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.6303    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    2.0348   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.1380   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.1447    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.8427   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.6905   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -2.0149    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -2.5465   -0.6230 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  6  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.779   1.228   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.280   0.885   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.948  -0.502   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.280  -1.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.779  -2.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.241  -3.582   0.000  0.00  0.00          Cl+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

COMPND    HMDB0247043
HETATM    1 CL1  UNL     1       1.747   3.000   0.607  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.688   1.262   0.339  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.882   0.589   0.197  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.830  -0.773  -0.013  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.634  -1.458  -0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.453  -0.747   0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.457   0.617   0.278  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.646   1.564   0.460  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.870   1.257  -0.339  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.452   0.004   0.166  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.907  -1.048  -0.671  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.695  -1.647  -0.038  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.849   1.094   0.245  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.785  -1.305  -0.126  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.629  -2.542  -0.250  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.280   2.570   0.132  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.971   1.630   1.539  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.615   2.035  -0.152  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.631   1.138  -1.423  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.132  -0.145   1.170  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.674  -1.843  -0.759  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.703  -0.691  -1.692  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.976  -2.015   0.969  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.402  -2.547  -0.623  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   15
CONECT    6    7    7   12
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   10   18   19
CONECT   10   11   20
CONECT   11   12   21   22
CONECT   12   23   24
END
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SMILES for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

ClC1=CC=CC2=C1CCNCC2
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INCHI for HMDB0247043 (6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine)

InChI=1S/C10H12ClN/c11-10-3-1-2-8-4-6-12-7-5-9(8)10/h1-3,12H,4-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SK And F 101055HMDB
SK And F 101055 hydrochlorideHMDB
SK And F-101055HMDB
Chemical FormulaC10H12ClN
Average Molecular Weight181.66
Monoisotopic Molecular Weight181.0658271
IUPAC Name6-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
Traditional Name6-chloro-benzazepine
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC2=C1CCNCC2
InChI Identifier
InChI=1S/C10H12ClN/c11-10-3-1-2-8-4-6-12-7-5-9(8)10/h1-3,12H,4-7H2
InChI KeyKGJFKHNSLOSGMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Azepine
  • Aralkylamine
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.71ALOGPS
logP2.46ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)9.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.18 m³·mol⁻¹ChemAxon
Polarizability19.29 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]+137.04230932474
DeepCCS[M-H]-134.00530932474
DeepCCS[M-2H]-170.53630932474
DeepCCS[M+Na]+145.98330932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1226 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid925.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid130.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid323.5 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 Acid342.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)463.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid816.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid341.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid966.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate443.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA276.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepineClC1=CC=CC2=C1CCNCC22316.2Standard polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepineClC1=CC=CC2=C1CCNCC21545.8Standard non polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepineClC1=CC=CC2=C1CCNCC21547.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC11747.0Semi standard non polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC11754.2Standard non polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC12157.3Standard polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC11958.0Semi standard non polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC12012.0Standard non polar33892256
6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC(Cl)=C2CC12346.7Standard polar33892256
Spectra
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 ID105240
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117762
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 ]