Basic information
- CAS
362-06-1- Standard SMILES
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
SWINWPBPEKHUOD-JPVZDGGYSA-N- Molecular formula
- C18H22O3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.15689456
Overview
2-hydroxyestrone is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a member of catechols and a 2-hydroxy steroid. It is functionally related to an estrone.
Names & identifiers
- Preferred name
- 2-Hydroxyestrone
- IUPAC
- (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- English name
- 2-Hydroxyestrone
- Molecular formula
- C18H22O3
- Molecular weight
- 286.37
Names & synonyms
2-HYDROXYESTRONE362-06-1Catecholestrone2,3-Dihydroxyestra-1,3,5(10)-trien-17-oneUQS3A06ILYDTXSID80904315(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one2-OHE1CHEBI:11562,3-dihydroxy-estra-1,3,5(10)-trien-17-oneEstra-1,3,5(1)-trien-17-one, 2,3-dihydroxy-(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-17-one
Show more names
Estrone Impurity2-Hydroxyesterone2-Hydroxyestrone solution2,3-Dihydroxy-1(10),2,4-est1,3,5(10)Estatrien-2,3-diol-17-one1,3,5[10]-ESTRATRIENE-2,3-DIOL-17-ONE2,3-DIHYDROXY-1,3,5[10]-ESTRATRIEN-17-ONE
RefChem:87529Estra-1,3,5(10-trien-17-one, 2,3-dihydroxy)-DTXCID7013334712-OHE(1)1,3,5(10)-Estratrien-2,3-diol-17-one2-Hydroxy EstroneEstrone Impurity 5UNII-UQS3A06ILY
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 199 · 199-201°C
- Boiling point
- 481.3 · 481.3±45.0 °C(Predicted)
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.1 · 10.10±0.40(Predicted)
- color
- Off-White to Light Brown
- biological source
- synthetic
- InChI
- 1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
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 (100%): 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 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 1648 3 / PGII
- risk_code
- 40
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H351
- Hazard Classifications
- Carc. 2
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-hydroxyestrone has known human metabolites that include 2-Methoxyestrone, 3-O-methoxyestrone, and Estrone 2-O-glucuronide.
MeSH Pharmacological ClassificationAgents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
Cellular LocationsExtracellular
Metabolite PathwaysEstrone Metabolism
Applications
UsesA metabolite of Estradiol.
Suppliers32 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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