Diethylstilbestrol

C₁₈H₂₀O₂CAS 6898-97-1268.36 g/mol

Open in Covalent MOL file

Alkene Phenol

Properties

Molecular formula: C₁₈H₂₀O₂
Molar mass: 268.36 g/mol
Exact mass: 268.1463 Da
Melting point: 169–172 °C
Water solubility: 12 mg/L
logP: 4.83Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H335 May cause respiratory irritation89.1% of notifiers
H350 May cause cancer89.1% of notifiers
H360 May damage fertility or the unborn child91.3% of notifiers
H400 Very toxic to aquatic life89.1% of notifiers
H410 Very toxic to aquatic life with long lasting effects89.1% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

6898-97-1

SMILES

CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O

InChIKey

RGLYKWWBQGJZGM-ISLYRVAYSA-N

InChI

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

Weigh it out

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

Work with Diethylstilbestrol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Diethylstilbestrol56-53-1

Similar compounds

4'-Hydroxypropiophenone70-70-261 % similar Tetrakis(4-hydroxyphenyl)ethylene119301-59-650 % similar 4′-Hydroxybutyrophenone1009-11-647 % similar Endoxifen112093-28-445 % similar Ethylparaben120-47-845 % similar N-(4-Hydroxyphenyl)propanamide1693-37-445 % similar 4-Hydroxytamoxifen68047-06-345 % similar 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol68392-35-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

tert-Butyl 4'-methylbiphenyl-2-carboxylate114772-36-0 Benzoin isobutyl ether22499-12-3 Trendione4642-95-9 Equilin474-86-2 Ethyl 2,4-diphenylbutanoate53608-81-4 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-4 Bisphenol Z843-55-0

Elsewhere

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