Basic information
- CAS
6693-10-3- Standard SMILES
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O- InChIKey
QZIGLSSUDXBTLJ-UHFFFAOYSA-N- Molecular formula
- C18H24O5S
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.13444504
Names & identifiers
- Preferred name
- 17-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate
- IUPAC
- (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
- English name
- Pyrimidine, 4,5,6-trichloro-2-(methylthio)-
- Molecular formula
- C5H3Cl3N2S
- Molecular weight
- 229.51
Names & synonyms
17-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfateESTRADIOL 3-SULFATEEstradiol 17 sulfateCHEMBL1160043SCHEMBL29392632DTXSID00274320(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate4,5,6-trichloro-2-(methylthio)pyrimidine4,5,6-trichloro-2-methylsulfanylpyrimidinePyrimidine, 4,5,6-trichloro-2-(methylthio)-
Database identifiers
- CAS
6693-10-3- PubChem CID
- 1655
- DTXSID
DTXSID00274320- ChEMBL
CHEMBL1160043
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 585
Physicochemical properties
- Melting point
- 60.5 °C · 60.5 °C
- Boiling point
- 306.4 · 306.4±37.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- -6.28 · -6.28±0.39(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers5 total
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
上海安米克化学品有限公司微信：18019252918 18019252918 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
武汉创合化学有限公司15907120073 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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