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Substance Name: Squalene
RN: 111-02-4
UNII: 7QWM220FJH
InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N

Note

  • A natural 30-carbon triterpene.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H50

Molecular Weight

  • 410.725
 
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Names and Synonyms

Results Name

  • Squalene

Name of Substance

  • 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
  • Squalene

MeSH Heading

  • Squalene

Synonyms

  • (E,E,E,E)-Squalene
  • 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, (all-E)-
  • all-trans-Squalene
  • EC 203-826-1
  • EINECS 203-826-1
  • HSDB 8242
  • Nikko Squalane EX
  • Spinacen
  • Spinacene
  • Squalene
  • Super Squalene
  • trans-Squalene
  • UNII-7QWM220FJH

Systematic Names

  • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-
  • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-
  • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
  • 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene

Registry Numbers

CAS Registry Number

  • 111-02-4

FDA UNII

  • 7QWM220FJH

Other Registry Number

  • 94016-35-0

System Generated Number

  • 0000111024

Structure Descriptors

InChI

1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChIKey

YYGNTYWPHWGJRM-AAJYLUCBSA-N

Smiles

C(=C\CC\C(=C\CC\C=C(\CC\C=C(\CC\C=C(\C)C)C)C)C)(\CC\C=C(\C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1800mg/kg (1800mg/kg)   Japanese Journal of Cancer Research. Vol. 76, Pg. 1021, 1985.
mouse LD50 oral 5gm/kg (5000mg/kg)   Japanese Journal of Cancer Research. Vol. 76, Pg. 1021, 1985.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.00E+01 deg C   EXP
log P (octanol-water) 14.12 (none)   EST
Atmospheric OH Rate Constant 5.34E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.