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Peptides

Atosiban

Also known as Tractocile, Antocin, Antocin II

CAS 90779-69-4Formula C43H67N11O12S2Molar mass 994.21 g/molEC 806-815-5
GHS signal word: Warning. Pictograms: Harmful or irritant 29 suppliers listed
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Atosiban chemical structure, C43H67N11O12S2, CAS 90779-69-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
90779-69-4
Formula
C43H67N11O12S2
Molar mass
994.21 g/mol
EC number
806-815-5
HS code
293499
Category
Peptides

What is Atosiban?

Plain description, key identifiers and synonyms

Atosiban is an oligopeptide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CAS number
90779-69-4 CAS number cross-checked
EC number
806-815-5
Molecular formula
C43H67N11O12S2
UNII
081D12SI0Z
MDL number
MFCD00672436
InChIKey
VWXRQYYUEIYXCZ-OBIMUBPZSA-N
InChI
InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
Canonical SMILES
CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1
Isomeric SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O

Synonyms

  • Tractocile
  • Antocin
  • Antocin II
  • tractocil
  • Rwj 22164
  • Antocile
  • Atosibanum
  • ORF 22164
  • 1-Deamino-2D-tyr-(OEt)-4-thr-8-orn-oxytocin
  • 1-(3-Mercaptopropionic acid)-2-(3-(p-ethoxyphenyl)-D-alanine)-4-L-threonine-8-L-ornithineoxytocin
  • Oxytocin, 1-(3-mercaptopropanoic acid)-2-(O-ethyl-D-tyrosine)-4-L-threonine-8-L-ornithine-
  • 1-deamino-2-Tyr(OEt)-4-Thr-8-Orn-oxytocin
  • (Mpa(1),D-Tyr(Et)2,Thr(4),Orn(8))oxytocin
  • (Mpa(1)-D-Tyr(Et)(2)-Thr(4)-Orn(8))-oxytocin
  • oxytocin, 1-deamino-(O-Et-Tyr)(2)-Thr(4)-Orn(8)-
  • oxytocin, 1-deamino-O-ethyltyrosyl(2)-threonyl(4)-ornithine(8)-
  • deTVT
  • Atosiban, >=98% (HPLC)
  • dTVT
  • Atosiban Aceta
  • Atosiban?
  • d[D-Tyr(Et)2,Thr4]OVT
  • d[D-Tyr(Et)2,Thr4,Orn8]vasotocin
  • RW22164, RWJ22164
  • (Deamino-Cys1,D-Tyr(Et)2,Thr4,Orn8)-Oxytocin acetate salt
Show all 27 synonyms
  • (2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylme
  • Glycinamide, O-ethyl-N-(3-mercapto-1-oxopropyl)-D-tyrosyl-L-isoleucyl-L-threonyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ornithyl-, cyclic (1-->5)-disulfide

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
994.21 g/molcalc.
Exact mass
993.4412 Dacalc.
LogP (octanol/water)
-3.04calc.
Topological polar surface area
365.7 Ųcalc.
Hydrogen bond donors
11calc.
Hydrogen bond acceptors
15calc.
Rotatable bonds
18calc.
Heavy atoms
68calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.63calc.
Formal charge
0calc.
Stereocentres
9calc.
Lipinski rule of five
Fails (3 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=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1

O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1

3 rings, 39 atoms.

83 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H361Suspected of damaging fertility or the unborn child.
Precautionary statements (5)
  • P203Obtain, read and follow all safety instructions before use.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P318If exposed or concerned, get medical advice.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Atosiban suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 29 suppliers
29 of 29 offers

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Where suppliers are based

29 suppliers in 8 countries

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Atosiban price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Hormone Antagonists
  • Tocolytic Agents

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 Atosiban is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Atosiban?

Atosiban is an oligopeptide.

What is the CAS number of Atosiban?

The CAS registry number of Atosiban is 90779-69-4.

What is the molecular formula and weight of Atosiban?

The molecular formula of Atosiban is C43H67N11O12S2 and its molar mass is 994.21 g/mol.

What is Atosiban used for?

Known uses and roles of Atosiban include hormone antagonists and tocolytic agents.

Is Atosiban hazardous?

Atosiban carries the GHS signal word "Warning". Main hazards: suspected of damaging fertility or the unborn child. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Atosiban?

Atosiban is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Atosiban?

CompoundList lists 29 suppliers of Atosiban in China, United States, India, Germany and 4 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Atosiban in India?

2 suppliers in India list Atosiban on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Atosiban?

Suppliers quote Atosiban 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 Atosiban

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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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