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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:34:33 UTC

Update Date

2021-09-26 23:00:46 UTC

HMDB ID

HMDB0249724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

Description

12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboximidic acid belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom. Based on a literature review very few articles have been published on 12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108342D          

 25 28  0  0  0  0            999 V2000
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    5.1170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    2.3373    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0249724
     RDKit          3D
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1742   -2.6685   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -1.3790   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -1.2108   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -0.2218   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.0291   -1.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.8895   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.1685   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1247   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.2268    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.2852    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.3421    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.7749   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -2.1585   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.7417   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -1.9833   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.6455   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.0697   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.6039   -1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.0231    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.6427    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.9547    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.7681    2.2150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    3.6304    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    3.0294    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.7121    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.9381    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -3.4161   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    2.9234   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.1805    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.1915    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -2.7548    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -3.8194   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -2.4270   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.0561   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    1.0816    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    4.6545    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.5051    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  2  0
 17 12  1  0
 25 19  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END


  Mrv1652309112108342D          

 25 28  0  0  0  0            999 V2000
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    5.1170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    2.3373    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249724

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2N4O/c19-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)20)22-8-15-17(18(21)25)23-9-24(14)15/h1-7,9H,8H2,(H2,21,25)

> <INCHI_KEY>
CXMABIICIXUMKC-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl2N4O

> <MOLECULAR_WEIGHT>
371.22

> <EXACT_MASS>
370.0388164

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39365627876887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.547909321333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.677561980824702

> <JCHEM_PKA_STRONGEST_BASIC>
3.930146202517029

> <JCHEM_POLAR_SURFACE_AREA>
73.27

> <JCHEM_REFRACTIVITY>
108.28379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249724
     RDKit          3D
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1742   -2.6685   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -1.3790   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -1.2108   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -0.2218   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.0291   -1.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.8895   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.1685   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1247   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.2268    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.2852    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.3421    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.7749   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -2.1585   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.7417   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -1.9833   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.6455   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.0697   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.6039   -1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.0231    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.6427    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.9547    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.7681    2.2150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    3.6304    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    3.0294    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.7121    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.9381    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -3.4161   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    2.9234   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.1805    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.1915    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -2.7548    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -3.8194   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -2.4270   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.0561   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    1.0816    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    4.6545    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.5051    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  2  0
 17 12  1  0
 25 19  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

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       6.044   6.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.327   4.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.747   4.308   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.618   2.773   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.118   2.422   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.321   3.739   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.782   3.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.870   5.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.339   4.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.721   3.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.633   2.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.164   2.388   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -0.810   3.289   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       3.271   6.526   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.683   7.140   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.105   7.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.651   7.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.515   8.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.226   9.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.228  10.052   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.394   9.046   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.848   9.552   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       9.064   5.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.032   6.645   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      10.414   4.363   0.000  0.00  0.00           N+0
CONECT    1    2   15                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14    1                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0249724
HETATM    1  N1  UNL     1       4.174  -2.669  -0.236  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.417  -1.379  -0.696  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.539  -1.211  -1.293  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.560  -0.222  -0.578  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.843   1.029  -1.028  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.852   1.889  -0.768  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.934   1.169  -0.147  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.310  -0.125  -0.003  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.563  -1.227   0.652  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.152  -1.285   0.311  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.743  -0.342   0.156  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.062  -0.775  -0.197  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.355  -2.159  -0.060  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.504  -2.742  -0.473  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.485  -1.983  -1.073  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.261  -0.646  -1.237  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.064  -0.070  -0.804  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -2.807   1.604  -1.331  1.00  0.00          CL  
HETATM   19  C13 UNL     1      -0.489   1.023   0.514  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.568   1.643   1.093  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.471   2.955   1.479  1.00  0.00           C  
HETATM   22 CL2  UNL     1      -2.864   3.768   2.215  1.00  0.00          CL  
HETATM   23  C16 UNL     1      -0.283   3.630   1.281  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.827   3.029   0.702  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.709   1.712   0.322  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.217  -2.938   0.768  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.936  -3.416  -0.920  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.862   2.923  -1.025  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.989  -2.180   0.291  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.645  -1.191   1.735  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.585  -2.755   0.413  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.677  -3.819  -0.341  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.405  -2.427  -1.405  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.022  -0.056  -1.703  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.463   1.082   1.279  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.182   4.654   1.572  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.760   3.505   0.532  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3    4
CONECT    4    5    8    8
CONECT    5    6    6
CONECT    6    7   28
CONECT    7    8   25
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   11
CONECT   11   12   19
CONECT   12   13   13   17
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18
CONECT   19   20   20   25
CONECT   20   21   35
CONECT   21   22   23   23
CONECT   23   24   36
CONECT   24   25   25   37
END

HMDB0249724
     RDKit          3D
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1742   -2.6685   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -1.3790   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -1.2108   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -0.2218   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.0291   -1.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.8895   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.1685   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1247   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.2268    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.2852    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.3421    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.7749   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -2.1585   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.7417   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -1.9833   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.6455   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.0697   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.6039   -1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.0231    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.6427    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.9547    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.7681    2.2150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    3.6304    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    3.0294    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.7121    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.9381    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -3.4161   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    2.9234   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.1805    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.1915    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -2.7548    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -3.8194   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -2.4270   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.0561   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    1.0816    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    4.6545    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.5051    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  2  0
 17 12  1  0
 25 19  1  0
 25  7  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0,]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboximidate	Generator
8-Chloro-6-(2-chlorophenyl)-4H-imidazo(1,5-a)(1,4)-benzodiazepine-3-carboxamide	MeSH
CCIBC	MeSH

Chemical Formula

C₁₈H₁₂Cl₂N₄O

Average Molecular Weight

371.22

Monoisotopic Molecular Weight

370.0388164

IUPAC Name

12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxamide

Traditional Name

12-chloro-9-(2-chlorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N2C=N1

InChI Identifier

InChI=1S/C18H12Cl2N4O/c19-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)20)22-8-15-17(18(21)25)23-9-24(14)15/h1-7,9H,8H2,(H2,21,25)

InChI Key

CXMABIICIXUMKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

Imidazo[1,5-a][1,4]benzodiazepines

Alternative Parents

Substituents

Imidazo[1,5-a][1,4]benzodiazepine
2-heteroaryl carboxamide
Para-diazepine
Halobenzene
Imidazole-4-carbonyl group
Chlorobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Primary carboxylic acid amide
Ketimine
Carboxamide group
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Imine
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.33	ALOGPS
logP	3.55	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.28 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.314	30932474
DeepCCS	[M-H]-	179.927	30932474
DeepCCS	[M-2H]-	214.248	30932474
DeepCCS	[M+Na]+	189.475	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide	NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N2C=N1	4423.7	Standard polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide	NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N2C=N1	3296.5	Standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide	NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N2C=N1	3520.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	3292.6	Semi standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	3266.3	Standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	4888.9	Standard polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C	3250.5	Semi standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C	3392.9	Standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C	4451.0	Standard polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	3444.1	Semi standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	3500.0	Standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1	4888.2	Standard polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C(C)(C)C	3580.4	Semi standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C(C)(C)C	3825.6	Standard non polar	33892256
8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N2C=N1)[Si](C)(C)C(C)(C)C	4400.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-4019000000-a100b508f56903754296	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 10V, Positive-QTOF	splash10-00di-0009000000-637fe635d1ec9d49fd0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 20V, Positive-QTOF	splash10-0fk9-0009000000-f5a85db8f0141eb8cba5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 40V, Positive-QTOF	splash10-0udi-0009000000-68e7199d4c5887500b4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 10V, Negative-QTOF	splash10-00or-0019000000-6f11598ac503174a5fa5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 20V, Negative-QTOF	splash10-004i-0009000000-6c2bc724e48a69e9daaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide 40V, Negative-QTOF	splash10-016r-0059000000-b87d0979ca702b9e5cf8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (HMDB0249724)

MOL for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

3D MOL for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

3D SDF for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

3D-SDF for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

PDB for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

3D PDB for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

SMILES for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

INCHI for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

Structure for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

3D Structure for HMDB0249724 (8-Chloro-6-(2-chlorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra