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Steroids and sterols

Phenesterine

Also known as Phenesterin, Fenestrin, Phenestrin

CAS 3546-10-9Formula C39H59Cl2NO2Molar mass 644.81 g/mol
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Phenesterine chemical structure, C39H59Cl2NO2, CAS 3546-10-9
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Crystals
Melting point
90 to 90.5 °C
Solubility
Less than 1 mg/mL at 68.9 °F (NTP, 1992)
HS code
292249
Category
Steroids and sterols
Illustrative photo, closed jumbo bulk bags in a warehouse in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is Phenesterine?

Plain description, key identifiers and synonyms

Phenesterin is a steroidal nitrogen mustard with antineoplastic and mutagenic activities. After attachment to cell-surface steroid receptors and uptake, phenesterin enters the nucleus where it alkylates macromolecules, resulting in decreased cell proliferation. (NCI04)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CAS number
3546-10-9 CAS number cross-checked
Molecular formula
C39H59Cl2NO2
UNII
34021JC2Z6
InChIKey
SPJCRMJCFSJKDE-ZWBUGVOYSA-N
InChI
InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1
Canonical SMILES
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3CCC12C
Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C

Synonyms

  • Phenesterin
  • Fenestrin
  • Phenestrin
  • Fenesterin
  • fenesterine
  • cholesteryl p-bis(2-chloroethyl)aminophenylacetate
  • Cholesterol, (p-(bis(2-chloroethyl)amino)phenyl)acetate
  • (p-(Bis(2-chloroethyl)amino)phenyl)acetic acid cholesterol ester
  • 5-Cholesten-3-beta-ol 3-(p-(bis(2-chloroethyl)amino)phenyl)acetate
  • Cholesterol, [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • [p-[Bis(2-chloroethyl)amino]phenyl]acetic acid cholesterol ester
  • (4-(bis(2-chloroethyl)amino)phenyl)acetic acid cholesteryl ester
  • cholest-5-en-3beta-ol 4-(bis(2-chloroethyl)amino)benzeneacetate
  • (3-beta)-cholest-5-en-3-ol 4-(bis(2-chloroethyl)amino)benzeneacetate
  • p-bis(2-chloroethyl)amino phenylacetate cholesterol
  • (p-(bis(2-chloroethyl)amino)phenyl) acetate cholesterol
  • (p-(bis(2-chloroethyl)amino)phenyl)acetic acid cholesteryl ester
  • Cholest-5-en-3-ol, (3beta)-, 4-(bis(2-chloroethyl)amino)benzeneacetate
  • FDA 1553
  • N-(p-(Bis(2-chloroethyl)amino)phenyl)acetic acid chlestorol ester
  • Acetic acid, (4-(bis(2-chloroethyl)amino)phenyl)-, cholesteryl ester
  • Cholesteryl (p-(bis(2-chloroethyl)amino)phenyl)acetate
  • Cholesteryl [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • Cholest-5-en-3-ol (3beta)-, 4-[bis(2-chloroethyl)amino]benzeneacetate
  • N-[p-[Bis(2-chloroethyl)amino]phenyl]acetic acid chlestorol ester
Show all 34 synonyms
  • Cholesteryl p-bis(2-chloroethyl)amino phenylacetate
  • Acetic acid, cholesteryl ester
  • Cholesterol, (p-(bis(2-chloroethyl)amino)phenyl) acetate
  • (3beta)-cholest-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate
  • Cholest-5-en-3-ol (3beta)-, 4-(bis(2-chloroethyl)amino)benzeneacetate
  • Cholest-5-en-3-ol, (3-beta)-, 4-(bis(2-chloroethyl)amino)benzeneacetate
  • Cholest-5-en-3-ol, 4-[bis(2-chloroethyl)amino]benzeneacetate
  • Cholest-5-en-3beta-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate
  • Cholest-5-en-3-ol (3.beta.)-, 3-(4-(bis(2-chloroethyl)amino)benzeneacetate)

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

Appearance
Crystalsexp.
Melting point
90 to 90.5 °Cexp.
Solubility
Less than 1 mg/mL at 68.9 °F (NTP, 1992)exp.

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
644.81 g/molcalc.
Exact mass
643.3923 Dacalc.
LogP (octanol/water)
10.47calc.
Topological polar surface area
29.54 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
13calc.
Heavy atoms
44calc.
Rings
5calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.77calc.
Formal charge
0calc.
Stereocentres
8calc.
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(Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1

O=C(Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1

5 rings, 27 atoms.

5 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.

Phenesterine suppliers

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Phenesterine 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

How it is made

Prepd from p-bis(2-chloroethyl)aminophenylacetic acid chloride and cholesterol

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 Phenesterine is traded under.

HS 2922.49Indicative HS code

Amino-acids, other than those containing more than one kind of oxygen function, and…

World exports in 2024
$3.88B
−11.5% vs 2023, imports $3.87B
2019 to 2024
Top exporters
  1. China38.7%
  2. India * partner reported8.3%
  3. Germany8.1%
Top importers
  1. United States13.4%
  2. Germany11.1%
  3. Japan6.6%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Phenesterine?

Phenesterin is a steroidal nitrogen mustard with antineoplastic and mutagenic activities. After attachment to cell-surface steroid receptors and uptake, phenesterin enters the nucleus where it alkylates macromolecules, resulting in decreased cell proliferation. (NCI04)

What is the CAS number of Phenesterine?

The CAS registry number of Phenesterine is 3546-10-9.

What is the molecular formula and weight of Phenesterine?

The molecular formula of Phenesterine is C39H59Cl2NO2 and its molar mass is 644.81 g/mol.

Is Phenesterine hazardous?

No GHS hazard classification for Phenesterine 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 Phenesterine?

Phenesterine is usually classified under HS code 292249 (Amino-acids, other than those containing more than one kind of oxygen function, and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Phenesterine?

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

What is the price of Phenesterine?

Suppliers quote Phenesterine 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 Phenesterine

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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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