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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:31:59 UTC

Update Date

2021-09-26 23:00:45 UTC

HMDB ID

HMDB0249710

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

Description

2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide, also known as CB-34 or CB34 CPD, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a small amount of articles have been published on 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-n,n-dipropylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 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


  Mrv1652309112108322D          

 28 30  0  0  0  0            999 V2000
   -2.7791    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.9537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -4.2632    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  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0249710
     RDKit          3D
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylace...
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.5053    2.8179   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.1880   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.6971   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.0756   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.2617    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -1.6386    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.8678    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1937   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.1172   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.8260    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.9911    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.0242    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.3984    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    1.9517    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    3.3076    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    4.1168    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    5.8576    0.8093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    3.5834   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    2.2328   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.6213   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -1.9196   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -2.9147   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -2.5340   -1.3474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -4.1929   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -4.4587   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -6.0872   -0.8450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4181   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.1471   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.9325   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8573    2.5702   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    2.5495   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    2.5420   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.3446   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1801   -1.7046    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.1697    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.8702    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.2738    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.3129    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    3.7393    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    4.2143   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.8206   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -5.0021   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -3.5750   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 11  1  0
 19 13  1  0
 28 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 27 50  1  0
M  END


  Mrv1652309112108322D          

 28 30  0  0  0  0            999 V2000
   -2.7791    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.9537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -4.2632    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  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249710

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(Cl)C=C2Cl)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3

> <INCHI_KEY>
QYVWBXJKZUCSNI-UHFFFAOYSA-N

> <FORMULA>
C21H22Cl3N3O

> <MOLECULAR_WEIGHT>
438.78

> <EXACT_MASS>
437.0828454

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.517362869272134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.561578771

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.436403086507876

> <JCHEM_POLAR_SURFACE_AREA>
37.61

> <JCHEM_REFRACTIVITY>
116.46089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249710
     RDKit          3D
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylace...
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.5053    2.8179   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.1880   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.6971   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.0756   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.2617    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -1.6386    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.8678    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1937   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.1172   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.8260    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.9911    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.0242    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.3984    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    1.9517    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    3.3076    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    4.1168    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    5.8576    0.8093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    3.5834   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    2.2328   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.6213   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -1.9196   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -2.9147   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -2.5340   -1.3474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -4.1929   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -4.4587   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -6.0872   -0.8450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4181   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.1471   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.9325   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    2.6017   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.5702   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    2.5495   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    2.5420   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.3446   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.3717   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.2205    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.4823    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -1.6427    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -2.3819    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -2.8887    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.7046    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.1697    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.8702    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.2738    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.3129    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    3.7393    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    4.2143   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.8206   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -5.0021   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -3.5750   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 11  1  0
 19 13  1  0
 28 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 27 50  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      -5.188   4.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.188   3.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.854   2.315   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.854   0.775   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.188   0.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.188  -1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.520   0.005   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.187   0.775   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.220  -1.678   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.203   0.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       3.788  -3.647   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0       2.678   1.571   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -2.170  -4.867   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.850  -6.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.994  -7.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.459  -6.927   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.779  -5.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.635  -4.391   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -5.603  -7.958   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17                                                            
CONECT   22   12   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0249710
HETATM    1  C1  UNL     1       1.505   2.818  -1.390  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.861   2.188  -1.322  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.840   0.697  -1.374  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.102   0.076  -0.305  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.791  -0.262   0.916  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.401  -1.639   0.913  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.084  -1.868   2.228  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.730  -0.194  -0.469  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.190   0.117  -1.565  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.100  -0.826   0.597  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.502  -0.991   0.182  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.454  -0.024   0.095  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.355   1.398   0.370  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.828   1.952   1.497  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.763   3.308   1.662  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.247   4.117   0.653  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -2.189   5.858   0.809  1.00  0.00          CL  
HETATM   18  C15 UNL     1      -2.781   3.583  -0.488  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.842   2.233  -0.644  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.594  -0.621  -0.340  1.00  0.00           N  
HETATM   21  C17 UNL     1      -3.370  -1.920  -0.521  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.212  -2.915  -0.947  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -5.877  -2.534  -1.347  1.00  0.00          CL  
HETATM   24  C19 UNL     1      -3.712  -4.193  -1.047  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.402  -4.459  -0.726  1.00  0.00           C  
HETATM   26 CL3  UNL     1      -1.738  -6.087  -0.845  1.00  0.00          CL  
HETATM   27  C21 UNL     1      -1.609  -3.418  -0.305  1.00  0.00           C  
HETATM   28  N3  UNL     1      -2.093  -2.147  -0.202  1.00  0.00           N  
HETATM   29  H1  UNL     1       1.613   3.933  -1.361  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.038   2.602  -2.374  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.857   2.570  -0.529  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.417   2.550  -0.431  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.437   2.542  -2.203  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.897   0.345  -1.300  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.491   0.372  -2.377  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.109  -0.221   1.803  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.605   0.482   1.094  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.146  -1.643   0.085  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.612  -2.382   0.783  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.839  -2.889   2.581  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.180  -1.705   2.181  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.715  -1.170   3.032  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.289  -1.870   0.816  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.062  -0.274   1.534  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.465   1.313   2.279  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.342   3.739   2.562  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.169   4.214  -1.296  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.265   1.821  -1.549  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.343  -5.002  -1.378  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.558  -3.575  -0.037  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    8
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7   40   41   42
CONECT    8    9    9   10
CONECT   10   11   43   44
CONECT   11   12   12   28
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   45
CONECT   15   16   16   46
CONECT   16   17   18
CONECT   18   19   19   47
CONECT   19   48
CONECT   20   21   21
CONECT   21   22   28
CONECT   22   23   24   24
CONECT   24   25   49
CONECT   25   26   27   27
CONECT   27   28   50
END

HMDB0249710
     RDKit          3D
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylace...
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.5053    2.8179   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.1880   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.6971   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.0756   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.2617    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -1.6386    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.8678    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.1937   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.1172   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.8260    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.9911    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.0242    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.3984    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    1.9517    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    3.3076    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    4.1168    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    5.8576    0.8093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    3.5834   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    2.2328   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.6213   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -1.9196   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -2.9147   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -2.5340   -1.3474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -4.1929   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -4.4587   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -6.0872   -0.8450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4181   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.1471   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.9325   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    2.6017   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.5702   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    2.5495   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    2.5420   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.3446   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.3717   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.2205    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.4823    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -1.6427    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -2.3819    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -2.8887    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.7046    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.1697    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.8702    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.2738    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.3129    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    3.7393    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    4.2143   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.8206   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -5.0021   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -3.5750   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CB-34	HMDB
CB34 CPD	HMDB

Chemical Formula

C₂₁H₂₂Cl₃N₃O

Average Molecular Weight

438.78

Monoisotopic Molecular Weight

437.0828454

IUPAC Name

2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

Traditional Name

2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(Cl)C=C2Cl)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C21H22Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3

InChI Key

QYVWBXJKZUCSNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

4-phenylimidazole
5-phenylimidazole
Imidazo[1,2-a]pyridine
Imidazopyridine
Polyhalopyridine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
N-substituted imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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)

Source

Exogenous

Exogenous (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	6.32	ALOGPS
logP	5.56	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	4.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.46 m³·mol⁻¹	ChemAxon
Polarizability	45.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.113	30932474
DeepCCS	[M-H]-	195.499	30932474
DeepCCS	[M-2H]-	230.045	30932474
DeepCCS	[M+Na]+	205.446	30932474
AllCCS	[M+H]+	196.6	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.4716 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3022.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	615.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	265.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	344.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	938.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1004.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1803.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	682.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2034.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	554.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide	CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(Cl)C=C2Cl)C1=CC=C(Cl)C=C1	4381.7	Standard polar	33892256
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide	CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(Cl)C=C2Cl)C1=CC=C(Cl)C=C1	3301.8	Standard non polar	33892256
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide	CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(Cl)C=C2Cl)C1=CC=C(Cl)C=C1	3449.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-8309200000-d74cf7d3a9b71877ff5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 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 - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 10V, Positive-QTOF	splash10-000i-0000900000-a558f219908f1c48f156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 20V, Positive-QTOF	splash10-052r-0009300000-67a91918014675a96c5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 40V, Positive-QTOF	splash10-0a6r-0039000000-6fd824f3a17c11e8b101	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 10V, Negative-QTOF	splash10-000i-0000900000-e9ccd5c3d7aab63e30bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 20V, Negative-QTOF	splash10-001c-4031900000-0c596c675e8794dfe688	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 40V, Negative-QTOF	splash10-0006-5095000000-823172d22544e2fc543b	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

5036094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6603782

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 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide (HMDB0249710)

MOL for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

3D MOL for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

3D SDF for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

3D-SDF for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

PDB for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

3D PDB for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

SMILES for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

INCHI for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

Structure for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

3D Structure for HMDB0249710 (2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra