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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

$$$$
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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
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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
Predicted Chromatographic Properties
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 ]