An inositol

Identifiers & Physical Properties

CAS No.	38876-99-2
Molecular formula	C6H12O6
Average molar mass	180.16 g/mol
Monoisotopic mass	180.0633881 g/mol
SMILES	OC1C(O)C(O)C(O)C(O)C1O
InChIKey	CDAISMWEOUEBRE-UHFFFAOYSA-N
PubChem CID	892
ChEMBL	CHEMBL1231671
ChEBI	CHEBI:17268
EC No.	207-681-5
DTXSID	DTXSID30110000

XLogP	-3.7
Topological polar surface area	121
Hydrogen bond donors	6
Hydrogen bond acceptors	6
Rotatable bonds	0
Heavy atoms	12
Formal charge	0
Complexity	104
Drugs	Pharmaceuticals -> Listed in ZINC15
Cosmetics	Hair conditioningAntistaticHumectant
Animal Drugs	Pharmaceuticals -> UK Veterinary Medicines Directorate List
Collision Cross Section	148.6 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]128.61 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]151.95 Å² [M+Na]+ [CCS Type: DTMethod: stepped-field]125.53 Å² [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]131.5 Å² [M-H]-
Boiling point	291.3±40.0 °C(Predicted)
Density	2.038±0.06 g/cm3(Predicted)
pKa (acidity coefficient)	12.63±0.70(Predicted)
FDA UNII	M94176HJ2F

GHS classification	WarningH315 (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
Regulatory information	neo-Inositol: Does not have an individual approval but may be used under an appropriate group standardmuco-Inositol: Does not have an individual approval but may be used under an appropriate group standardL-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 standardallo-Inositol: Does not have an individual approval but may be used under an appropriate group standardD-chiro-Inositol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (100%)Not Classified