An inositol

HCID 892CAS 38876-99-2

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Grundinformationen

Standard-SMILES: OC1C(O)C(O)C(O)C(O)C1O
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
Summenformel: C6H12O6
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,0633881

Überblick

Myo-inositol is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite and a Daphnia magna metabolite.

Namen und Bezeichner

Bevorzugter Name: An inositol
IUPAC: cyclohexane-1,2,3,4,5,6-hexol
Englischer Name: 1L-chiro-Inositol
Summenformel: C6H12O6
Molmasse: 180.16

Namen und Synonyme

an inositolRefChem:1076961Scyllo-inositolinositolmyo-inositolMuco-Inositolepi-InositolAllo-inositolD-chiro-Inositoli-Inositol87-89-8meso-Inositol

Weitere Namen anzeigen

643-12-91D-Chiro-inositol488-59-5Neo-inositol1L-Chiro-inositolD-(+)-chiro-Inositolcis-Inositol6917-35-7

Datenbank-Bezeichner

CAS: 38876-99-2、488-54-0、488-55-1、488-58-4、488-59-5、551-72-4、576-63-6、643-10-7、643-12-9、6917-35-7、87-89-8
PubChem CID: 892
DTXSID: DTXSID30110000
ChEMBL: CHEMBL1231671、CHEMBL1950780、CHEMBL278373、CHEMBL3976780
ChEBI: CHEBI:17268
UNII: 1VS4X81277、4661D3JP8D、4L6452S749、587A93P465、63GQX5QW03、6R79WV4R10、8LQ63P85IC、9O6Y5O4P9W、M94176HJ2F、R1Y9F3N15A
EC Number: 207-681-5、209-000-7、211-393-5、211-394-0
Nikkaji: J101.888D、J101.889B、J101.890F、J101.891D、J101.892B、J4.282J、J522.945F、J9.771C、J92.778C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3,7
Polarare Oberfläche (TPSA): 121 Å²
H-Brücken-Donoren: 6
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 104

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

CosmeticsHair conditioning; Antistatic; Humectant

Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List

Collision Cross Section · 5 Einträge

148.6 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

128.61 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

151.95 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

125.53 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

131.5 Å² [M-H]-

Physikochemische Eigenschaften

Siedepunkt: 291.3 · 291.3±40.0 °C(Predicted)
Dichte: 2.038 · 2.038±0.06 g/cm3(Predicted)
pka: 12.63 · 12.63±0.70(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.

Not Classified

Gefahrenhinweise

Regulatory Information · 6 Einträge

neo-Inositol: Does not have an individual approval but may be used under an appropriate group standard

muco-Inositol: Does not have an individual approval but may be used under an appropriate group standard

L-chiro-Inositol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

cis-Inositol: Does not have an individual approval but may be used under an appropriate group standard

allo-Inositol: Does not have an individual approval but may be used under an appropriate group standard

D-chiro-Inositol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Not Classified