Estriol 3-methyl ether
Basic information
- CAS
1474-53-9- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]12- InChIKey
UHQGCIIQUZBJAE-QKDSSNGWSA-N- Molecular formula
- C19H26O3
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.18819469
Overview
3-Methoxyestriol is a steroid. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- Estriol 3-methyl ether
- IUPAC
- (8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
- English name
- 17-beta-Estradiol 3-methyl ether
- Molecular formula
- C19H26O3
- Molecular weight
- 302.41
Names & synonyms
1474-53-9Estriol 3-methyl etherEstriol-3-methyl etherRefChem:1379503-MethoxyestriolEstriol methyl etherEstriol EP Impurity C(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol3-methyl-estriol3-Methoxyestra-1,3,5(10)-triene-16alpha,17beta-diol (Estriol 3-Methyl Ether)SCHEMBL459502orb3215659
Show more names
3-METHYLESTRIOLoestriol 3-methyl etherBETA-ESTRIOL 3-METHYL ETHER3-3-BENZOYLOXY 17BETA-ESTROLBETA-ESTRADIOL 3-METHYL ETHER3,17B-ESTRADIOL 3-METHYL ETHER
CHEMBL3138706CHEBI:79728Q271488603-Methoxyestra-1,3,5(10)-triene-16alpha,17beta-diol(16alpha,17beta)-3-methoxyestra-1,3,5(10)-triene-16,17-diolESTRA-1,3,5(10)-TRIENE-16-alpha,17-beta-DIOL, 3-METHOXY-(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Melting point
- 145 °C · >145°C (dec.)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- color
- White to Off-White
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · 3
- RTECS
- 7540000 · KG7540000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H351 (97.4%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesCarc. 2 (97.4%)
Safety data
- wgk
- 3
- rtecs
- KG7540000
- risk_code
- 40
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard statements
- H351
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
UsesEstriol Methyl Ether (Estriol EP Impurity C) is a metabolite (1,2) of Estriol (E888960), which is a produced naturally and also a metabolite of Estradiol (E888000). Estriol is a GPR3 antagonist in estrogen receptor-negative breast cancer cells displaying anti-proliferative effects (3).
Additional notes
DefinitionChEBI: 3-Methoxyestriol is a steroid. It derives from a hydride of an estrane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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