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Screening compounds

Dexecadotril

Also known as Retorphan, dexecadotrilo, dexecadotrilum

CAS 112573-72-5Formula C21H23NO4SMolar mass 385.49 g/mol
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Dexecadotril chemical structure, C21H23NO4S, CAS 112573-72-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
112573-72-5
Formula
C21H23NO4S
Molar mass
385.49 g/mol
HS code
293090
Category
Screening compounds

What is Dexecadotril?

Plain description, key identifiers and synonyms

Dexecadotril is a chemical substance with the molecular formula C21H23NO4S and a molar mass of 385.49 g/mol. Its CAS registry number is 112573-72-5. The IUPAC name is benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CAS number
112573-72-5 CAS number cross-checked
Molecular formula
C21H23NO4S
UNII
5OFI9D9892
InChIKey
ODUOJXZPIYUATO-IBGZPJMESA-N
InChI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1
Canonical SMILES
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
Isomeric SMILES
CC(=O)SC[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2

Synonyms

  • Retorphan
  • dexecadotrilo
  • dexecadotrilum
  • benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
  • benzyl (R)-(3-(acetylthio)-2-benzylpropanoyl)glycinate
  • (R)-Acetorphan
  • N-(2-Acetylthiomethyl-1-oxo-3-phenylpropyl)glycine-R(+)-benzyl ester
  • (R)-N-(2-((Acetylthio)methyl)-1-oxo-3-phenylpropyl)glycine phenylmethyl ester
  • Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester, (R)-
  • Glycine, N-[(2R)-2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester
  • (+)-N-((R)-alpha-(Mercaptomethyl)hydrocinnamoyl)glycine, benzyl ester, acetate (ester)
  • Benzyl N-{(2R)-2-[(acetylsulfanyl)methyl]-3-phenylpropanoyl}glycinate
  • Phenylmethyl 2-[[(2R)-2-(Acetylsulfanylmethyl)-3-Phenylpropanoyl]Amino]Acetate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
385.49 g/molcalc.
Exact mass
385.1348 Dacalc.
LogP (octanol/water)
2.98calc.
Topological polar surface area
72.47 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
9calc.
Heavy atoms
27calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(CCc1ccccc1)NCC(=O)OCc1ccccc1

O=C(CCc1ccccc1)NCC(=O)OCc1ccccc1

2 rings, 22 atoms.

12 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Dexecadotril suppliers

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Dexecadotril price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Dexecadotril is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Dexecadotril is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Dexecadotril, based on the data on this page

What is Dexecadotril?

Dexecadotril is a chemical substance with the molecular formula C21H23NO4S and a molar mass of 385.49 g/mol. Its CAS registry number is 112573-72-5. The IUPAC name is benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.

What is the CAS number of Dexecadotril?

The CAS registry number of Dexecadotril is 112573-72-5.

What is the molecular formula and weight of Dexecadotril?

The molecular formula of Dexecadotril is C21H23NO4S and its molar mass is 385.49 g/mol.

What is Dexecadotril used for?

Known uses and roles of Dexecadotril include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Dexecadotril hazardous?

No GHS hazard classification for Dexecadotril is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Dexecadotril?

Dexecadotril is usually classified under HS code 293090 (Organo-sulphur compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Dexecadotril?

Post a free request on CompoundList and suppliers of Dexecadotril will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Dexecadotril?

Suppliers quote Dexecadotril on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Dexecadotril

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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