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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:25:04 UTC

Update Date

2021-09-26 23:06:16 UTC

HMDB ID

HMDB0253195

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pibenzimol

Description

pibenzimol, also known as bisbenzimidazole or hoechst 33258, belongs to the class of organic compounds known as phenylbenzimidazoles. Phenylbenzimidazoles are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group. Based on a literature review a significant number of articles have been published on pibenzimol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pibenzimol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pibenzimol 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

  Mrv0541 05041405272D          

 32 37  0  0  0  0            999 V2000
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  2  0  0  0  0
 18  5  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 21  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0253195
     RDKit          3D
Pibenzimol
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.3363    1.5802   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591    0.5537   -2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    0.9373   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.0081   -2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.4220   -0.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -0.5350   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9312    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.0828    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.8113    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.8456    2.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.4870    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.4053    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.7093    2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -0.6410    3.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.2463    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.0764    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    0.3222    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384    0.6041    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133    0.4738    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151    0.7409    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9071    1.1412   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1905    1.4243   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452    1.2816   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    1.0085   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.4077   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.0690    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.0198    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2185    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.4104    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.2740   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7630   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.6955   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    1.9730   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    1.1276   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    2.4432   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    0.9560   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    1.9872   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.8829   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.5111   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -1.1555    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.3940    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.0172    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.8776    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.2497    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    0.1657    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5670    0.6404    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6706    0.6317   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426    1.5926   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    1.1178   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2354   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0862   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.0402   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331   -1.7809    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.0900    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -0.7786   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.5674   -2.0332 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  2  0
  7  8  1  0
  8  9  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  6  1  0
 29  9  1  0
 27 12  1  0
 26 15  1  0
 24 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
M  END

  Mrv0541 05041405272D          

 32 37  0  0  0  0            999 V2000
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  2  0  0  0  0
 18  5  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 21  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253195

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC2=C(C=C1)N=C(N2)C1=CC2=C(NC(=N2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)

> <INCHI_KEY>
INAAIJLSXJJHOZ-UHFFFAOYSA-N

> <FORMULA>
C25H24N6O

> <MOLECULAR_WEIGHT>
424.4977

> <EXACT_MASS>
424.20115942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01261354332258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.122772418820182

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.332179905976068

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626611095718278

> <JCHEM_PKA_STRONGEST_BASIC>
7.866811063177266

> <JCHEM_POLAR_SURFACE_AREA>
84.07000000000001

> <JCHEM_REFRACTIVITY>
146.54180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[5-(4-methylpiperazin-1-yl)-3H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253195
     RDKit          3D
Pibenzimol
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.3363    1.5802   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591    0.5537   -2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    0.9373   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.0081   -2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.4220   -0.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -0.5350   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9312    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.0828    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.8113    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.8456    2.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.4870    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.4053    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.7093    2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -0.6410    3.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.2463    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.0764    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    0.3222    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384    0.6041    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133    0.4738    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151    0.7409    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9071    1.1412   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1905    1.4243   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452    1.2816   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    1.0085   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.4077   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.0690    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.0198    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2185    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.4104    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.2740   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7630   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.6955   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    1.9730   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    1.1276   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    2.4432   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    0.9560   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    1.9872   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.8829   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.5111   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -1.1555    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.3940    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.0172    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.8776    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.2497    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    0.1657    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5670    0.6404    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6706    0.6317   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426    1.5926   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    1.1178   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2354   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0862   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.0402   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331   -1.7809    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.0900    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -0.7786   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.5674   -2.0332 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  2  0
  7  8  1  0
  8  9  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  6  1  0
 29  9  1  0
 27 12  1  0
 26 15  1  0
 24 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    6   16                                                       
CONECT    3    7   16                                                       
CONECT    4    8   17                                                       
CONECT    5    9   18                                                       
CONECT    6    2   19                                                       
CONECT    7    3   19                                                       
CONECT    8    4   20                                                       
CONECT    9    5   21                                                       
CONECT   10   12   30                                                       
CONECT   11   13   30                                                       
CONECT   12   10   31                                                       
CONECT   13   11   31                                                       
CONECT   14   17   22                                                       
CONECT   15   18   23                                                       
CONECT   16    2    3   24                                                  
CONECT   17    4   14   25                                                  
CONECT   18    5   15   31                                                  
CONECT   19    6    7   32                                                  
CONECT   20    8   22   26                                                  
CONECT   21    9   23   27                                                  
CONECT   22   14   20   28                                                  
CONECT   23   15   21   29                                                  
CONECT   24   16   26   28                                                  
CONECT   25   17   27   29                                                  
CONECT   26   20   24                                                       
CONECT   27   21   25                                                       
CONECT   28   22   24                                                       
CONECT   29   23   25                                                       
CONECT   30    1   10   11                                                  
CONECT   31   12   13   18                                                  
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0253195
HETATM    1  C1  UNL     1       8.336   1.580  -1.215  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.759   0.554  -2.063  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.504   0.937  -2.619  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.358   0.008  -2.294  1.00  0.00           C  
HETATM    5  N2  UNL     1       5.355  -0.422  -0.922  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.201  -0.535  -0.113  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.337  -0.931   1.194  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.306  -1.083   2.086  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.020  -0.811   1.621  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.804  -0.846   2.178  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.162  -0.487   1.298  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.585  -0.405   1.534  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.108  -0.709   2.759  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.469  -0.641   3.018  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.284  -0.246   1.968  1.00  0.00           C  
HETATM   16  N4  UNL     1      -5.635  -0.076   1.878  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.989   0.322   0.648  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.338   0.604   0.177  1.00  0.00           C  
HETATM   19  C15 UNL     1      -8.413   0.474   1.014  1.00  0.00           C  
HETATM   20  C16 UNL     1      -9.715   0.741   0.575  1.00  0.00           C  
HETATM   21  C17 UNL     1      -9.907   1.141  -0.723  1.00  0.00           C  
HETATM   22  O1  UNL     1     -11.191   1.424  -1.223  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.845   1.282  -1.590  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.570   1.008  -1.121  1.00  0.00           C  
HETATM   25  N5  UNL     1      -4.837   0.408  -0.060  1.00  0.00           N  
HETATM   26  C20 UNL     1      -3.802   0.069   0.719  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.427  -0.020   0.524  1.00  0.00           C  
HETATM   28  N6  UNL     1       0.508  -0.218   0.137  1.00  0.00           N  
HETATM   29  C22 UNL     1       1.825  -0.410   0.318  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.919  -0.274  -0.544  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.639  -0.763  -0.343  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.749  -0.695  -1.371  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.596   1.973  -0.483  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.152   1.128  -0.641  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.685   2.443  -1.821  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.634   0.956  -3.740  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.291   1.987  -2.332  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.473  -0.883  -2.971  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.435   0.511  -2.615  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.336  -1.156   1.602  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.422  -1.394   3.110  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.430  -1.017   3.563  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.893  -0.878   3.977  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.249  -0.250   2.691  1.00  0.00           H  
HETATM   45  H13 UNL     1      -8.319   0.166   2.033  1.00  0.00           H  
HETATM   46  H14 UNL     1     -10.567   0.640   1.229  1.00  0.00           H  
HETATM   47  H15 UNL     1     -11.671   0.632  -1.631  1.00  0.00           H  
HETATM   48  H16 UNL     1      -8.943   1.593  -2.617  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.736   1.118  -1.798  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.074   0.235  -0.473  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.014   0.086  -0.728  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.772   0.040  -1.569  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.533  -1.781   0.075  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.853  -0.090   0.526  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.705  -0.779  -0.801  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.639  -1.567  -2.033  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   32
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   31
CONECT    6    7    7   30
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   29
CONECT   10   11   11
CONECT   11   12   28
CONECT   12   13   13   27
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   26
CONECT   16   17   44
CONECT   17   18   25   25
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   26
CONECT   26   27   27
CONECT   27   50
CONECT   28   29   51
CONECT   29   30   30
CONECT   30   52
CONECT   31   32   53   54
CONECT   32   55   56
END

HMDB0253195
     RDKit          3D
Pibenzimol
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.3363    1.5802   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591    0.5537   -2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    0.9373   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.0081   -2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.4220   -0.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -0.5350   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9312    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.0828    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.8113    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.8456    2.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.4870    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.4053    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.7093    2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -0.6410    3.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.2463    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.0764    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    0.3222    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384    0.6041    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133    0.4738    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151    0.7409    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9071    1.1412   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1905    1.4243   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452    1.2816   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    1.0085   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.4077   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.0690    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.0198    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.2185    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.4104    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.2740   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7630   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.6955   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    1.9730   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    1.1276   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    2.4432   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    0.9560   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    1.9872   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.8829   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.5111   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -1.1555    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.3940    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.0172    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.8776    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.2497    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    0.1657    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5670    0.6404    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6706    0.6317   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426    1.5926   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    1.1178   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2354   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0862   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.0402   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331   -1.7809    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.0900    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -0.7786   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.5674   -2.0332 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  2  0
  7  8  1  0
  8  9  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  6  1  0
 29  9  1  0
 27 12  1  0
 26 15  1  0
 24 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol	ChEBI
Bisbenzimidazole	ChEBI
Hoe-33258	ChEBI
HOECHST 33258	ChEBI
p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol	ChEBI
4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol, trihydrochloride	MeSH
Bisbenzimidazole trihydrochloride	MeSH
Bisbenzimide	MeSH

Chemical Formula

C₂₅H₂₄N₆O

Average Molecular Weight

424.4977

Monoisotopic Molecular Weight

424.20115942

IUPAC Name

4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol

Traditional Name

4-{5-[5-(4-methylpiperazin-1-yl)-3H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC2=C(C=C1)N=C(N2)C1=CC2=C(NC(=N2)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)

InChI Key

INAAIJLSXJJHOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzimidazoles. Phenylbenzimidazoles are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Phenylbenzimidazoles

Direct Parent

Phenylbenzimidazoles

Alternative Parents

Substituents

Phenylbenzimidazole
N-arylpiperazine
2-phenylimidazole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Piperazine
Azole
Imidazole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-methylpiperazine (CHEBI:52082 )
bibenzimidazole (CHEBI:52082 )

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	4.24	ALOGPS
logP	4.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.54 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	203.802	30932474
DeepCCS	[M-H]-	201.406	30932474
DeepCCS	[M-2H]-	234.289	30932474
DeepCCS	[M+Na]+	209.714	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pibenzimol	CN1CCN(CC1)C1=CC2=C(C=C1)N=C(N2)C1=CC2=C(NC(=N2)C2=CC=C(O)C=C2)C=C1	5254.5	Standard polar	33892256
Pibenzimol	CN1CCN(CC1)C1=CC2=C(C=C1)N=C(N2)C1=CC2=C(NC(=N2)C2=CC=C(O)C=C2)C=C1	4161.0	Standard non polar	33892256
Pibenzimol	CN1CCN(CC1)C1=CC2=C(C=C1)N=C(N2)C1=CC2=C(NC(=N2)C2=CC=C(O)C=C2)C=C1	5241.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pibenzimol,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)[NH]C3=C2)CC1	4508.8	Semi standard non polar	33892256
Pibenzimol,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)[NH]C3=C2)CC1	4086.5	Standard non polar	33892256
Pibenzimol,2TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)[NH]C3=C2)CC1	5061.6	Standard polar	33892256
Pibenzimol,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C)C3=C2)CC1	4522.4	Semi standard non polar	33892256
Pibenzimol,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C)C3=C2)CC1	4124.4	Standard non polar	33892256
Pibenzimol,2TMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C)C3=C2)CC1	5037.0	Standard polar	33892256
Pibenzimol,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	4569.3	Semi standard non polar	33892256
Pibenzimol,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	4122.3	Standard non polar	33892256
Pibenzimol,2TMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	5090.9	Standard polar	33892256
Pibenzimol,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	4451.2	Semi standard non polar	33892256
Pibenzimol,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	3904.0	Standard non polar	33892256
Pibenzimol,3TMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C)C=C4)N5[Si](C)(C)C)N([Si](C)(C)C)C3=C2)CC1	4818.8	Standard polar	33892256
Pibenzimol,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)[NH]C3=C2)CC1	4837.9	Semi standard non polar	33892256
Pibenzimol,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)[NH]C3=C2)CC1	4483.3	Standard non polar	33892256
Pibenzimol,2TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)[NH]C3=C2)CC1	5117.7	Standard polar	33892256
Pibenzimol,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4852.7	Semi standard non polar	33892256
Pibenzimol,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4531.5	Standard non polar	33892256
Pibenzimol,2TBDMS,isomer #2	CN1CCN(C2=CC=C3N=C(C4=CC=C5[NH]C(C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)=NC5=C4)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	5098.1	Standard polar	33892256
Pibenzimol,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4880.5	Semi standard non polar	33892256
Pibenzimol,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4564.8	Standard non polar	33892256
Pibenzimol,2TBDMS,isomer #3	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	5112.1	Standard polar	33892256
Pibenzimol,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4918.6	Semi standard non polar	33892256
Pibenzimol,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4486.6	Standard non polar	33892256
Pibenzimol,3TBDMS,isomer #1	CN1CCN(C2=CC=C3N=C(C4=CC=C5C(=C4)N=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)N5[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=C2)CC1	4919.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3219400000-085b3dcf6930cdd905c7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pibenzimol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Pibenzimol 10V, Positive-QTOF	splash10-004i-0000900000-41ee15d00b9748ccf10f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibenzimol 20V, Positive-QTOF	splash10-004i-0001900000-db45afd30b3b39e775dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibenzimol 40V, Positive-QTOF	splash10-0ab9-3119300000-82fc70f90313d4658e0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibenzimol 10V, Negative-QTOF	splash10-00di-0000900000-9fe74c167e7f0aea7814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibenzimol 20V, Negative-QTOF	splash10-00di-0001900000-454b9e7db3cfdecdf980	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pibenzimol 40V, Negative-QTOF	splash10-00ri-0019200000-91b61280b1ee685de15c	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

10807517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2392

PDB ID

Not Available

ChEBI ID

52082

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 Pibenzimol (HMDB0253195)

MOL for HMDB0253195 (Pibenzimol)

3D MOL for HMDB0253195 (Pibenzimol)

3D SDF for HMDB0253195 (Pibenzimol)

3D-SDF for HMDB0253195 (Pibenzimol)

PDB for HMDB0253195 (Pibenzimol)

3D PDB for HMDB0253195 (Pibenzimol)

SMILES for HMDB0253195 (Pibenzimol)

INCHI for HMDB0253195 (Pibenzimol)

Structure for HMDB0253195 (Pibenzimol)

3D Structure for HMDB0253195 (Pibenzimol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra