3,17-Dihydroxyestra-1,3,5(10)-trien-6-one

HCID 287809

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Basic information

CAS: 571-92-6
Standard SMILES: CC12CCC3c4ccc(O)cc4C(=O)CC3C1CCC2O
InChIKey: ZHTDDOWJIRXOMA-UHFFFAOYSA-N
Molecular formula: C18H22O3
Average molar mass: 286.4 g/mol
Monoisotopic mass: 286.15689456

Names & identifiers

Preferred name: 3,17-Dihydroxyestra-1,3,5(10)-trien-6-one
IUPAC: 3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
English name: 6-KETOESTRADIOL
Molecular formula: C18H22O3
Molecular weight: 286.37

Names & synonyms

3,17-dihydroxyestra-1,3,5(10)-trien-6-one3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-oneSCHEMBL15110529DTXSID50972566NSC147966DB-053016Estra-1,5(10)-trien-6-one, 3,17-dihydroxy-, (17.beta.)-Nsc 1479666-OxoestradiolEstradiol-6-one6-KETOESTRADIOLoestradiol-6-one

Show more names

β-Estradiol-6-oneEstradiol USP RC C6-Oxo-17β-estradiolβ-Estradiol-6-oximeBETA-ESTRADIOL-6-ONE

Database identifiers

CAS: 571-92-6
PubChem CID: 287809
DTXSID: DTXSID50972566
Nikkaji: J3.679.274D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 448

Physicochemical properties

Melting point: 281 · 281-283 °C
Boiling point: 478.9 · 478.9±45.0 °C(Predicted)
Density: 1.249 · 1.249±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 9.36 · 9.36±0.60(Predicted)
color: White to Off-White
biological source: synthetic (organic)
BRN: 3208779 · 3208779
InChI: 1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
SMILES: C[C@]12CC[C@H]3[C@@H](CC(=O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
CAS DataBase Reference: 571 · 571-92-6
FDA UNII: 2 CJW3GSE · BZ2CJW3GSE
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 8 · GHS08
Signal word: Danger
Hazard statements: 351 · H351-H362-H360Fd
Precautionary statements: 201 · P201-P202-P281-P308+P313-P405-P501-P201-P260-P263-P264-P270-P308+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2937230000 · 2937230000
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2937230000
Signal word: Danger
Symbol(GHS): GHS08
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H351-H362-H360Fd
REACH Registrations: Active
Precautionary statements: P201-P202-P281-P308+P313-P405-P501-P201-P260-P263-P264-P270-P308+P313

Chemistry & industry

Applications

UsesA metabolite of Estradiol (E888000).

Suppliers77 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海策嵘生物科技有限公司[email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

Shenzhen Monkono Technology Co.,Ltd+86-17063441314 · [email protected]

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Compound notes

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