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302-79-4

Basic Information
CAS No.: 302-79-4
Name: Tretinoin
Molecular Structure:
Molecular Structure of 302-79-4 (Tretinoin)
Formula: C20H28O2
Molecular Weight: 300.44
Synonyms: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoate;all-trans-beta-Retinoic acid;Vitamin A acid;Tretinoine (French) (EINECS);Retin A;trans-Retinoic acid;all-trans-Vitamin A1 acid;Acide retinoique (French) (DSL);2,4, 6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6, 6-trimethyl-1-cyclohexen-1-yl)-, (2E, 4E, 6E, 8E)-;all-trans-Retinoate;AGN 100335;Vitamin A acid sodium salt;Vitamin A1 acid, all-trans-;ATRA;Retin-A;Vesnaroid;Tretin M;all-(E)-Retinoic acid;Retinoic acid, sodium salt;beta-Retinoic acid;Cordes Vas;Aberel;Tretinoin, all-trans-;Retionic acid;Dermairol;Eudyna;Aknefug;Retinoate;all-trans-Retinoic acid;Retacnyl;Tretinoin (all-trans retinoic acid );Tretinoin USP26;
EINECS: 206-129-0
Density: 1.011 g/cm3
Melting Point: 179-184 °C
Boiling Point: 462.8 °C at 760 mmHg
Flash Point: 350.6 °C
Solubility: insoluble in water
Appearance: yellow-orange powder
Hazard Symbols: ToxicT,HarmfulXn
Risk Codes: 22-63-38-20/21/22
Safety: 53-26-36/37/39-45-36/37
Transport Information:
PSA: 37.30000
LogP: 5.60260
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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

The Tretinoin, with the CAS registry number 302-79-4,is also known as 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; all-trans-Retinoic acid; Vitamin A acid. It belongs to the product categories of Intermediates & Fine Chemicals;Retinoids;Intracellular receptor;API.Its EINECS number is 206-129-0. This chemical's molecular formula is C20H28O2 and molecular weight is 300.44. What's more,Its systematic name is Tretinoin.It is a yellow-orange powder which has been used to treat acne and other skin problems, and can be used for the unusual type of acne, psoriasis ichthyosis and abnormal.

Physical properties about Tretinoin are:
(1)ACD/LogP:  6.83; (2)# of Rule of 5 Violations:  1; (3)ACD/LogD (pH 5.5):  5.99; (4)ACD/LogD (pH 7.4):  4.19; (5)ACD/BCF (pH 5.5):  13226.03; (6)ACD/BCF (pH 7.4):  210.25; (7)ACD/KOC (pH 5.5):  17912.95; (8)ACD/KOC (pH 7.4):  284.76; (9)#H bond acceptors:  2; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  5; (12)Index of Refraction:  1.556; (13)Molar Refractivity:  95.527 cm3; (14)Molar Volume:  297.151 cm3; (15)Surface Tension:  39.1399993896484 dyne/cm; (16)Density:  1.011 g/cm3; (17)Flash Point:  350.596 °C; (18)Enthalpy of Vaporization:  79.324 kJ/mol; (19)Boiling Point:  462.801 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C.3. Structure Descriptors of Tretinoin

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)\C=C(\C=C\C=C(\C=C\C1=C(\CCCC1(C)C)C)C)C;
(2)Std. InChI:InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+;
(3)Std. InChIKey:SHGAZHPCJJPHSC-YCNIQYBTSA-N.

Safety Information of Tretinoin:
The Tretinoin is harmful by inhalation, in contact with skin and if swallowed and rritating to skin. It is possible risk of harm to the unborn child. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) .When you use it wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This chemical is danger to the environment Avoid exposure - obtain special instructions before use.

Toxicity of Tretinoin is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 208mg/kg (208mg/kg)   Drugs in Japan Vol. -, Pg. 886, 1995.
mouse LD50 intravenous 92mg/kg (92mg/kg)   United States Patent Document. Vol. #3878202,
mouse LD50 oral 1100mg/kg (1100mg/kg)   American Journal of Clinical Nutrition. Vol. 52, Pg. 183, 1990.
mouse LD50 subcutaneous 253mg/kg (253mg/kg) BEHAVIORAL: SLEEP

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3194, 1973.
rat LD50 intraperitoneal 96mg/kg (96mg/kg) SPINAL CORD: OTHER DEGENERATIVE CHANGES

BEHAVIORAL: ATAXIA

BLOOD: NORMOCYTIC ANEMIA
Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3194, 1973.
rat LD50 intravenous 75mg/kg (75mg/kg)   Drugs in Japan Vol. -, Pg. 886, 1995.
rat LD50 oral 2gm/kg (2000mg/kg)   American Journal of Clinical Nutrition. Vol. 52, Pg. 183, 1990.
rat LD50 subcutaneous 53mg/kg (53mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 7, Pg. 3194, 1973.

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