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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:46:01 UTC

Update Date

2022-09-22 17:45:01 UTC

HMDB ID

HMDB0249262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bisacodyl

Description

Bisacodyl, also known as dulcolax, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Bisacodyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisacodyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisacodyl 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 06241410042D          

 27 29  0  0  0  0            999 V2000
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  5  2  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0249262
     RDKit          3D
Bisacodyl
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.8417    2.4517    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.5847    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    0.5121    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.9615   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2085    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.2199   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.5133   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.2918    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0630    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.3851    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.4014   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.2327   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.9078   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.5437   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    2.8464   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    3.5331   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    3.5102   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    0.9372    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.3128    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.4715    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -3.3587    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -4.7006    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -5.1987   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.2921   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.9764   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.6994    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.4376    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    3.5102    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    2.3083   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    2.3069    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.0189   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -1.3018   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.0306    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.9326   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.1767   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    4.5971   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    3.4431   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    3.1005   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    1.4736    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3321    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -2.9775    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -5.3998    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -6.2461   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -4.7126   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.8811    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.2055    1.9157 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  2  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 19 10  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv0541 06241410042D          

 27 29  0  0  0  0            999 V2000
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  5  2  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

> <INCHI_KEY>
KHOITXIGCFIULA-UHFFFAOYSA-N

> <FORMULA>
C22H19NO4

> <MOLECULAR_WEIGHT>
361.3906

> <EXACT_MASS>
361.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48347429617583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.612595577333333

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.0813740438639865

> <JCHEM_POLAR_SURFACE_AREA>
65.49000000000001

> <JCHEM_REFRACTIVITY>
100.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249262
     RDKit          3D
Bisacodyl
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.8417    2.4517    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.5847    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    0.5121    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.9615   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2085    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.2199   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.5133   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.2918    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0630    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.3851    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.4014   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.2327   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.9078   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.5437   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    2.8464   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    3.5331   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    3.5102   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    0.9372    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.3128    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.4715    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -3.3587    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -4.7006    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -5.1987   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.2921   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.9764   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.6994    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.4376    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    3.5102    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    2.3083   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    2.3069    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.0189   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -1.3018   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.0306    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.9326   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.1767   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    4.5971   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    3.4431   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    3.1005   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    1.4736    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3321    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -2.9775    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -5.3998    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -6.2461   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -4.7126   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.8811    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.2055    1.9157 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  2  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 19 10  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-14         0                                  
HETATM    1  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3   14                                                       
CONECT    5    3   21                                                       
CONECT    6   10   17                                                       
CONECT    7   11   17                                                       
CONECT    8   12   18                                                       
CONECT    9   13   18                                                       
CONECT   10    6   19                                                       
CONECT   11    7   19                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14    4   23                                                       
CONECT   15    1   24   26                                                  
CONECT   16    2   25   27                                                  
CONECT   17    6    7   22                                                  
CONECT   18    8    9   22                                                  
CONECT   19   10   11   26                                                  
CONECT   20   12   13   27                                                  
CONECT   21    5   22   23                                                  
CONECT   22   17   18   21                                                  
CONECT   23   14   21                                                       
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   15   19                                                       
CONECT   27   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0249262
HETATM    1  C1  UNL     1       6.842   2.452   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.669   1.585   0.325  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.766   0.512   0.987  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.421   1.962  -0.146  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.269   1.209   0.078  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.854   0.220  -0.788  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.713  -0.513  -0.549  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.930  -0.292   0.573  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.285  -1.063   0.841  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.445  -0.385   0.226  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.693  -0.401  -1.124  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.794   0.233  -1.712  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.676   0.908  -0.911  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.770   1.544  -1.451  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.775   2.846  -1.879  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.956   3.533  -2.461  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.705   3.510  -1.772  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.447   0.937   0.441  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.363   0.313   1.021  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.263  -2.471   0.449  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.297  -3.359   1.378  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.393  -4.701   1.173  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.095  -5.199  -0.028  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.642  -4.292  -0.924  1.00  0.00           C  
HETATM   25  N1  UNL     1      -0.718  -2.976  -0.684  1.00  0.00           N  
HETATM   26  C21 UNL     1       1.353   0.699   1.436  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.495   1.438   1.201  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.485   3.510   0.176  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.198   2.308  -1.022  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.664   2.307   0.763  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.449   0.019  -1.685  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.364  -1.302  -1.222  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.442  -1.031   1.962  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.993  -0.933  -1.787  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.923   0.177  -2.777  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.908   4.597  -2.149  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.999   3.443  -3.569  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.897   3.101  -2.048  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.142   1.474   1.105  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.175   0.332   2.097  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.688  -2.977   2.335  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.818  -5.400   1.871  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.062  -6.246  -0.281  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.021  -4.713  -1.868  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.740   0.881   2.325  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.779   2.206   1.916  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   26
CONECT    9   10   20   33
CONECT   10   11   11   19
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   18
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   36   37   38
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21   21   25
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   26   27   27   45
CONECT   27   46
END

HMDB0249262
     RDKit          3D
Bisacodyl
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.8417    2.4517    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.5847    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    0.5121    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.9615   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2085    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.2199   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.5133   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.2918    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0630    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.3851    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.4014   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.2327   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.9078   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.5437   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    2.8464   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    3.5331   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    3.5102   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    0.9372    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.3128    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.4715    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -3.3587    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -4.7006    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -5.1987   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.2921   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.9764   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.6994    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.4376    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    3.5102    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    2.3083   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    2.3069    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.0189   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -1.3018   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.0306    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.9326   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.1767   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    4.5971   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    3.4431   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    3.1005   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    1.4736    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3321    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -2.9775    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -5.3998    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -6.2461   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -4.7126   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.8811    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.2055    1.9157 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  2  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 19 10  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dulcolax	Kegg
Bekunis bisacodyl	MeSH
bisco Lax	MeSH
dulco Lax	MeSH
dulco Lax perles	MeSH
Laxanin	MeSH
Laxbene	MeSH
Rytmil	MeSH
Tannex, bisacodyl	MeSH
Bicol	MeSH
Bisacodyl tannex	MeSH
Bisacodyl, bekunis	MeSH
Bisacodyl, fleet	MeSH
Bisalax	MeSH
bisco-Lax	MeSH
dulco-Lax	MeSH
dulco-Lax perles	MeSH
Dulcolax perles	MeSH
Fleet bisacodyl	MeSH
ratio Bisacodyl	MeSH
apo-Bisacodyl	MeSH
Bisac-evac	MeSH
bisco-Zitron	MeSH
Durolax	MeSH
Florisan N	MeSH
Laxagetten	MeSH
Laxans-ratiopharm	MeSH
Laxysat bürger	MeSH
Lünolax	MeSH
Ulcolax	MeSH
ratio-Bisacodyl	MeSH
Agaroletten	MeSH
apo Bisacodyl	MeSH
Aventis brand OF bisacodyl	MeSH
Bisac evac	MeSH
Bisacodyl uniserts	MeSH
bisco Zitron	MeSH
Laxans ratiopharm	MeSH
Uniserts, bisacodyl	MeSH
4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetic acid	Generator

Chemical Formula

C₂₂H₁₉NO₄

Average Molecular Weight

361.3906

Monoisotopic Molecular Weight

361.131408101

IUPAC Name

4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate

Traditional Name

bicol

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

InChI Key

KHOITXIGCFIULA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenoxy compound
Dicarboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.71	ALOGPS
logP	3.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	4.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.15 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.992	30932474
DeepCCS	[M-H]-	181.634	30932474
DeepCCS	[M-2H]-	215.9	30932474
DeepCCS	[M+Na]+	191.546	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisacodyl	CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1	3910.0	Standard polar	33892256
Bisacodyl	CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1	2863.4	Standard non polar	33892256
Bisacodyl	CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1	2892.5	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 - Bisacodyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7196000000-0a767b1b796f5c75bb61	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisacodyl 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisacodyl LC-ESI-qTof , Positive-QTOF	splash10-03e9-0619000000-408a755e5a908f9651a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisacodyl , positive-QTOF	splash10-03e9-0619000000-408a755e5a908f9651a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bisacodyl , positive-QTOF	splash10-001i-2900000000-44bd4ec7df3de8de29aa	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 10V, Positive-QTOF	splash10-03di-0009000000-28c5db6ed6744669761f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 20V, Positive-QTOF	splash10-03k9-0029000000-c38de988040da6ebe6ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 40V, Positive-QTOF	splash10-004i-2092000000-6ebb4b8599478d76e615	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 10V, Negative-QTOF	splash10-03di-0009000000-105e3389e33a6a080c3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 20V, Negative-QTOF	splash10-02t9-1019000000-da533e333b1a8c218168	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 40V, Negative-QTOF	splash10-05i3-5093000000-07761ee99d73c5cbf49b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 10V, Positive-QTOF	splash10-03di-0009000000-8b0e33bb9e3ca55e74aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 20V, Positive-QTOF	splash10-03fr-0259000000-df321f100f828077d810	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 40V, Positive-QTOF	splash10-0059-0491000000-20e147db6e751630f62b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 10V, Negative-QTOF	splash10-03xr-0009000000-9fe322c44c5ee322d7dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 20V, Negative-QTOF	splash10-03xr-0009000000-eabb945a6c50d1110de8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisacodyl 40V, Negative-QTOF	splash10-00dr-0190000000-63c9192bed86491d0599	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09020

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bisacodyl

METLIN ID

Not Available

PubChem Compound

2391

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1298291

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 Bisacodyl (HMDB0249262)

MOL for HMDB0249262 (Bisacodyl)

3D MOL for HMDB0249262 (Bisacodyl)

3D SDF for HMDB0249262 (Bisacodyl)

3D-SDF for HMDB0249262 (Bisacodyl)

PDB for HMDB0249262 (Bisacodyl)

3D PDB for HMDB0249262 (Bisacodyl)

SMILES for HMDB0249262 (Bisacodyl)

INCHI for HMDB0249262 (Bisacodyl)

Structure for HMDB0249262 (Bisacodyl)

3D Structure for HMDB0249262 (Bisacodyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra