Acitretin

C₂₁H₂₆O₃CAS 55079-83-9326.44 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether

Properties

Molecular formula: C₂₁H₂₆O₃
Molar mass: 326.44 g/mol
Exact mass: 326.1882 Da
Melting point: 228–230 °C
Water solubility: practically insoluble
logP: 5.17Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 6
Double bonds: E, E, E, EE/Z, in SMILES order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H360 May damage fertility or the unborn child95.8% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects95.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

55079-83-9

SMILES

COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C

InChIKey

IHUNBGSDBOWDMA-AQFIFDHZSA-N

InChI

InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-
2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-
(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
Ro 10-1670
Etretin
Neotigason
All-trans-Acitretin
TMMP
Soriatane
Ro 10-1670/000
Acitretinoin

Work with Acitretin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Etretinate54350-48-069 % similar 4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one54757-47-057 % similar [5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide54757-44-746 % similar 4-Methoxy-2,3,6-trimethylbenzaldehyde54344-92-243 % similar Retinoic acid302-79-438 % similar Isotretinoin4759-48-238 % similar 9-cis-Retinoic acid5300-03-838 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Octabenzone1843-05-6 [4-[(2-Ethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanone2549-90-8 Buparvaquone88426-33-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook