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Home> Encyclopedia >   /  Hormones and synthetic substitutes  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
Estradiol benzoate structure
Estradiol benzoate structure

Estradiol benzoate

Iupac Name:[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CAS No.:50-50-0
Molecular Weight:376.496
Introduction: antiacne, antineoplastic View more+
1. Names and Identifiers
1.1 Name
Estradiol benzoate
1.2 Synonyms

(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate 1,3,5(10)-Estratriene-3,17-diol-3-benzoate 1,3,5(10)-Oestratriene-3,17-beta-diol 3-benzoate 1,3,5(10)-oestratriene-3,17-beta-diol3-benzoate 17beta-estradiol 3-benzoate 17beta-Estradiol monobenzoate B-ESTRADIOL-3-BENZOATE BETA-ESTRADIOL 3-BENZOATE BETA-ESTRADIOL BENZOATE diogynb EBZ EINECS 200-043-7 ESTON-B Estradiol (benzoate) Estradiolbenzoate folone Graafina MEE MFCD00003692 ODB Solestro Β-Estradiol 3-benzoate

1.3 CAS No.
50-50-0
1.4 CID
222757
1.5 EINECS(EC#)
200-043-7
1.6 Molecular Formula
C25H28O3 (isomer)
1.7 Inchi
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
1.8 InChkey
UYIFTLBWAOGQBI-BZDYCCQFSA-N
1.9 Canonical Smiles
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
1.10 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
2. Properties
3.1 Density
1.185
3.1 Melting point
191-198℃
3.1 Boiling point
531.2°Cat760mmHg
3.1 Refractive index
1.604
3.1 Flash Point
212°C
3.1 Precise Quality
376.20400
3.1 PSA
46.53000
3.1 logP
5.12280
3.1 Solubility
0.4mg/L(25 ºC)
3.2 Appearance
White to Almost white powder to crystal
3.3 Chemical Properties
White solid
3.4 Color/Form
Powder
3.5 pKa
15.06±0.40(Predicted)
3.6 Water Solubility
Practically insoluble in water, freely soluble in methylene chloride, sparingly soluble in acetone, slightly soluble in methanol.
3.7 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.
4.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 39 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (30.77%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (28.21%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (28.21%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H351 (94.87%): Suspected of causing cancer [Warning Carcinogenicity]
H360 (94.87%): May damage fertility or the unborn child [Danger Reproductive toxicity]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P308+P313, P312, P322, P330, P363, P405, and P501
4.3 Safety Profile
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTRADIOL. Estradiol benzoateSupplier
4.4 Usage
antiacne, antineoplastic
4. Safety and Handling
5.1 Symbol
GHS08
5.1 Hazard Codes
T
5.1 Signal Word
Danger
5.1 Risk Statements
R60;R61;R40
5.1 Safety Statements
S53;S22;S36/37/39;S45
5.1 Hazard Declaration
H351-H360
5.1 RIDADR
NONH for all modes of transport
5.1 Caution Statement
P201-P280-P308 + P313
5.1 WGK Germany
3
5.1 RTECS
KG4050000
5.1 Report

The Estradiol 3-benzoate?with cas registry number of 50-50-0 is also known as Estradiol benzoate; 17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate. It has a superlist name which is called Oestradiol 3-benzoate. This chemical belongs to several categories: Hormone; Biochemistry; Hydroxysteroids; Steroids. It has an EINECS?registry number which is 200-043-7.

The physical properties about this chemical are:?(1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 109.26 cm3; (8)Molar Volume: 317.6 cm3; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.185 g/cm3; (11)Flash Point: 212 °C; (12)Enthalpy of Vaporization: 84.91 kJ/mol; (13)Boiling Point: 531.2 °C at 760 mmHg; (14)Vapour Pressure: 4.08E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1;
(2)Smiles: C1[C@@H]2[C@@H](c3c(cc(OC(c4ccccc4)=O)cc3)C1)CC[C@@]1([C@H]2CC[C@H]1O)C

5.2 Specification

The Estradiol 3-benzoate?with cas registry number of 50-50-0 is also known as Estradiol benzoate; 17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate. It has a superlist name which is called Oestradiol 3-benzoate. This chemical belongs to several categories: Hormone; Biochemistry; Hydroxysteroids; Steroids. It has an EINECS?registry number which is 200-043-7.

The physical properties about this chemical are:?(1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 109.26 cm3; (8)Molar Volume: 317.6 cm3; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.185 g/cm3; (11)Flash Point: 212 °C; (12)Enthalpy of Vaporization: 84.91 kJ/mol; (13)Boiling Point: 531.2 °C at 760 mmHg; (14)Vapour Pressure: 4.08E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1;
(2)Smiles: C1[C@@H]2[C@@H](c3c(cc(OC(c4ccccc4)=O)cc3)C1)CC[C@@]1([C@H]2CC[C@H]1O)C

5.3 Toxicity
1. ???

dni-rat-scu 10?μg/kg

??? JOENAK ?? Journal of Endocrinology. 65 (1975),45.
2. ???

scu-gpg TDLo:240?μg/kg/8W-I:ETA,TER

??? LANCAO ?? Lancet. 1 (1939),1313.
3. ???

imp-ham TDLo:80?mg/kg:ETA,TER

??? JPBAA7 ?? Journal of Pathology and Bacteriology. 56 (1944),1.
4. ???

scu-gpg TD:4?mg/kg/9W-I:ETA,TER

??? CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 130 (1939),9.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Merck
3703
9.1 BRN
3107526
9.2 Target
Value
9.3 mERα
2.3 nM
9.4 hERα
28 nM
9.5 Chemical Properties
White solid
9.6 Uses
antiacne, antineoplastic
9.7 Uses
Estradiol is the major estrogen secreted by the premenopausal ovary. Estradiol benzoate is an estradiol analog which contains a benzyl ester at the C-3 position. Estradiol benzoate is useful in the tr eatment of lesions produced by diminution of bodily production of estrogens.
9.8 Definition
ChEBI: A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.
9.9 Clinical Use
Estradiol is a semisynthetic estrogen compound. Its effects will mimic that of estrogen in animals. The most common use in small animals has been to terminate pregnancy.
Estradiol benzoate also has been used to terminate pregnancy (5-10 mg/kg divided into two or three SQ injections). Estradiol cypionate formulation had high efficacy (95%), but it had serious adverse effects and is not recommended. Estradiol cypionate is longer acting and more potent than other estrogen formulations. Estradiol valerate injection (20 mg/mL) is also available for human medicine to treat hypoestrogenism.
9.10 Safety Profile
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTRADIOL.
10. Computational chemical data
  • Molecular Weight:376.496g/mol
  • Molecular Formula:C25H28O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:376.20384475
  • Monoisotopic Mass:376.20384475
  • Complexity:582
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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