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Steroids and sterols

Atrimustine

Also known as Bestrabucil, Atrimustina, Atrimustinum

CAS 75219-46-4Formula C41H47Cl2NO6Molar mass 720.73 g/mol
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Atrimustine chemical structure, C41H47Cl2NO6, CAS 75219-46-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
75219-46-4
Formula
C41H47Cl2NO6
Molar mass
720.73 g/mol
HS code
293723
Category
Steroids and sterols

What is Atrimustine?

Plain description, key identifiers and synonyms

Atrimustine is the benzoate of a estradiol-chlorambucil conjugate. (NCI)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CAS number
75219-46-4
Molecular formula
C41H47Cl2NO6
UNII
XC0K09B7K4
InChIKey
IFJUINDAXYAPTO-UUBSBJJBSA-N
InChI
InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1
Canonical SMILES
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6

Synonyms

  • Bestrabucil
  • Atrimustina
  • Atrimustinum
  • Estradiol 3-benzoate 17-glycolate, 4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate
  • Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-benzoate 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)
  • Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)
  • Bestrabucil, KM2210
  • KM 2210
  • Busramustine
  • Kregan
  • Estradiol benzoate butyrate

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
720.73 g/molcalc.
Exact mass
719.278 Dacalc.
LogP (octanol/water)
8.52calc.
Topological polar surface area
82.14 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
14calc.
Heavy atoms
50calc.
Rings
6calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.49calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Fails (2 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(CCCc1ccccc1)OCC(=O)OC1CCC2C1CCC1c3ccc(OC(=O)c4ccccc4)cc3CCC12

O=C(CCCc1ccccc1)OCC(=O)OC1CCC2C1CCC1c3ccc(OC(=O)c4ccccc4)cc3CCC12

6 rings, 42 atoms.

1 other chemical 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.

Atrimustine suppliers

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Atrimustine price

Indicative price range per kg from live supplier offers

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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

  • Antineoplastic Agents
  • Immunosuppressive 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 Atrimustine is traded under.

HS 2937.23Indicative HS code

Oestrogens and progestogens

World exports in 2024
$762M
−2.3% vs 2023, imports $693M
2019 to 2024
Top exporters
  1. China42.9%
  2. Italy18.4%
  3. Netherlands8.9%
Top importers
  1. India * partner reported12.1%
  2. United States11.0%
  3. Belgium8.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Atrimustine?

Atrimustine is the benzoate of a estradiol-chlorambucil conjugate. (NCI)

What is the CAS number of Atrimustine?

The CAS registry number of Atrimustine is 75219-46-4.

What is the molecular formula and weight of Atrimustine?

The molecular formula of Atrimustine is C41H47Cl2NO6 and its molar mass is 720.73 g/mol.

What is Atrimustine used for?

Known uses and roles of Atrimustine include antineoplastic agents and immunosuppressive agents.

Is Atrimustine hazardous?

No GHS hazard classification for Atrimustine 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 Atrimustine?

Atrimustine is usually classified under HS code 293723 (Oestrogens and progestogens). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Atrimustine?

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

What is the price of Atrimustine?

Suppliers quote Atrimustine 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 Atrimustine

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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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