Bisacodyl - ≥98% , CAS No.603-50-9

CAS: 603-50-9 Cat. No.: B129453 Molecular Weight: 361.39 EC Number: 210-044-4

GRADE & PURITY ≥98%

Synonyms

LACO | Neolax | UNII-10X0709Y6I | Womans Laxative | CCRIS 8864 | SMR000058226 | Stadalax | Bisacodyl Laxative | Deficol | MFCD00038039 | The Magic Bullet | Carters Little Pills | Di-(4-acetoxyphenyl)-2-pyridylmethane | Sanvacual | BISACODYL (EP MONOGRAPH)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Bisacodyl (INN) is a stimulant laxative drug that works directly on the colon to produce a bowel movement.
A hygroscopic diphenol.

application：

Bisacodyl is used in the inhibition of (Na+K)ATPase, the increase of mucosal PGE2, and the activation of adenyl cyclase in rat intestine studies. It is used as a laxative drug. It is typically prescribed for relief of constipation.

Specifications

Synonyms

LACO | Neolax | UNII-10X0709Y6I | Womans Laxative | CCRIS 8864 | SMR000058226 | Stadalax | Bisacodyl Laxative | Deficol | MFCD00038039 | The Magic Bullet | Carters Little Pills | Di-(4-acetoxyphenyl)-2-pyridylmethane | Sanvacual | BISACODYL (EP MONOGRAPH)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Bisacodyl is a hygroscopic diphenol which has been implicated in the inhibition of (Na+K)ATPase, the increase of mucosal PGE2, and the activation of adenyl cyclase in rat intestine studies.Na + /K + -ATPase inhibitor. Increases mucosal PG2E levels. Stimul

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Product Properties

• ALogP: 3.8

Names and Identifiers

• Pubchem Sid: 504750563
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750563
• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
• IUPAC Name: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
• InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
• WGK Germany: 3
• RTECS: SM8750000
• Molecular Weight: 361.39
• Reaxy-Rn: 323727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=323727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenol esters Phenoxy compounds Pyridines and derivatives Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• 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
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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F2 Tclin Thrombin (11687 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HRH1 Tclin Histamine H1 receptor (7573 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRM1 Tclin Mu opioid receptor (19785 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc4r Melanocortin receptor 4 (1205 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ltc4s Leukotriene C4 synthase (1 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sigmar1 Sigma opioid receptor (160 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin A receptor (90 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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lef Anthrax lethal factor (7585 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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LIP Lipase (13 Activities)

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est1 Esterase (2 Activities)

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Glra2 Glycine receptor (1745 Activities)

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SARS-CoV-2 (38078 Activities)

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ywrO Nitroreductase (4 Activities)

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fldA Flavodoxin (104 Activities)

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General stress protein (25 Activities)

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Lipolytic enzyme, G-D-S-L family (38 Activities)

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SGNH hydrolase-type esterase domain-containing protein (33 Activities)

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Steroid 5-alpha reductase C-terminal domain-containing protein (27 Activities)

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Nitroreductase domain-containing protein (30 Activities)

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Nitroreductase-like protein (28 Activities)

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Lipoprotein (21 Activities)

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Sialic acid-specific 9-O-acetylesterase (25 Activities)

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Diguanylate cyclase (30 Activities)

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Acyltransferase 3 domain-containing protein (20 Activities)

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Endoglucanase E (EGE) (23 Activities)

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NADH dehydrogenase/NAD(P)H nitroreductase (28 Activities)

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Xylanase (26 Activities)

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Sialic acid-specific acetylesterase (26 Activities)

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GDSL-like protein (33 Activities)

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Acetyl esterase (Acetylxylosidase) (29 Activities)

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Acylhydrolase (43 Activities)

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Regulatory protein (20 Activities)

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Acyltransferase (21 Activities)

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3-oxo-5-alpha-steroid 4-dehydrogenase (21 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol (slightly), ether (slightly), chloroform, and acetone. Insoluble in water.
• Sensitivity: Heat sensitive
• Melt Point(°C): 134 °C
• Molecular Weight: 361.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 361.131 Da
• Monoisotopic Mass: 361.131 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chaobin Ren, Abolghasem Jouyban, Hongkun Zhao.  (2023)  Bisacodyl in aqueous co-solvent solutions of isopropanol/methanol/ethanol: Solubility modeling, preferential solvation and density functional theory study.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2023.107054]