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Estrone-3-sulfate Sodium

CAT: 1134-ESS0205-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0205-01Size:500 mg
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CAS Number
438-67-5
GHS Codes
GHS08
P Phrases
P201, P202, P260, P263, P273, P264, P280
Structure Composition
C 58.05% H 5.68% Na 6.17% O 21.48% S 8.61%
H Phrases
H351, H360, H362
UDF Signal Word
Danger
Hazard Statement
Not dangerous goods.
Applications
A metabolite of Estrone
Molecular Formula
C18H21NaO5S
Molecular Weight
372.41887
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Estrone Sodium Sulfate

Estrone sodium sulfate is a steroid sulfate and an organic sodium salt. It is functionally related to an estrone.

CAS Number438-67-5
PubChem CID23667301
IUPAC Namesodium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
Molecular FormulaC18H21NaO5S
Molecular Weight372.4
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity630
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
InChIKey
VUCAHVBMSFIGAI-ZFINNJDLSA-M
Chemical Structure
2D Structure
2D structure of Estrone Sodium Sulfate
CAS: 438-67-5
CID: 23667301
Formula: C18H21NaO5S
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass372.10073922
Monoisotopic Mass372.10073922
Topological Polar Surface Area91.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3616672-01Estrone sulfate sodium
HY-113293B-01Estrone sulfate (sodium)
577717Estrone sodium sulfate
011406-01Estrone 3-Sulfate Sodium Salt
CS-O-49826Sodium Estrone Sulfate-d2
CS-O-06594Sodium Estrone-d4 Sulfate

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