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3,4-Bis(4′-hydroxyphenyl)-3-hexene

3,4-Bis(4′-hydroxyphenyl)-3-hexene structure

CAS No:
6898-97-1
Formula:
C18H20O2
Chemical Name:
3,4-Bis(4′-hydroxyphenyl)-3-hexene
Synonyms:
DIETHYLSTILBESTROL 97% MIXTURE OF CIS&;diethylstilbestrol, mixture of cis and trans;Diethylstilbestrol,mixture of cis and trans;DIETHYLSTILBESTROL, 99%, MIXTURE OF CIS AND TRANS;3,4-Bis(4-hydroxyphenyl)-3-hexene;4,4'-(1,2-Diethylvinylene)bisphenol;4,4'-(3-Hexene-3,4-diyl)bisphenol;3,4-Bis(4-hydroxypheny
Categories:
Active Pharmaceutical Ingredients > Hormones and the Endocrine System

Description

White solid

Solid

Diethylstilbestrol is a derivative of stilbene, and it differs from sin-estrol by the presence of a double bond with trans-configuration of the two phenyl groups. In terms of estrogenic activity, this drug surpasses both estrone and hexestrol.

ChEBI: Diethylstilbestrol is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an endocrine disruptor, an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor, an autophagy inducer and a calcium channel blocker. It is a polyphenol and an olefinic compound.

Mechanisms of the isomerization processes of molecular and anionic diethylstilbestrol (DES) has been reported. Estrogen activity ofcis- andtrans-diethylstilbestrol has been evaluated. Diethylstilbestrol is a carcinogenic synthetic estrogen.

3,4-Bis(4′-hydroxyphenyl)-3-hexene Basic Attributes

Molecular Weight：

268.35

Exact Mass：

268.146332

EC Number：

678-392-3

DSSTox ID：

DTXSID3040770

Color/Form：

White to Almost white

HScode：

29072990

Characteristics

PSA：

40.46000

XLogP3：

5.93

Density：

1.107±0.06 g/cm3(Predicted)

Melting Point：

170-172 °C(lit.)

Boiling Point：

407.1±25.0 °C(Predicted)

Flash Point：

186.9±17.8 °C

Refractive Index：

1.603

Water Solubility：

1.09e-02 g/L

PKA：

9.27±0.15(Predicted)

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 3077

wgk germany：

hazard class code：

T,N

safety instructions：

53-36/37/39-45-60-61

RTECS Number：

WJ5600000

Marks：

T: Toxic;N: Dangerous for the environment;

Hazard Statements：

45-61-36/37/38-51/53

RIDADR：

UN 3077 9/PG 3

GHS Classification：

|Danger|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P201, P202, P264, P273, P280, P281, P302+P352, P305+P351+P338, P308+P313, P321, P332+P313, P337+P313, P362, P391, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

3,4-Bis(4′-hydroxyphenyl)-3-hexene Use and Manufacturing

Diethylstilbestrol was used as internal standard for the analysis of drug residues in urine of rats and calves by on-line HPLC with ultraviolet and continuous-flow fast atom bombardmentmass spectrometry detectors.

Computed Properties

Molecular Weight:268.3
XLogP3:5.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:268.146329876
Monoisotopic Mass:268.146329876
Topological Polar Surface Area:40.5
Heavy Atom Count:20
Complexity:286
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 6898-97-1

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CAS No.: 6898-97-1

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Content: 99%

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Diethylstilbestrol in Methanol

CAS No.: 6898-97-1

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Guide of 3,4-Bis(4′-hydroxyphenyl)-3-hexene

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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