Troxerutin
Basic information
- CAS
55965-63-4- Standard SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IYVFNTXFRYQLRP-VVSTWUKXSA-N- Molecular formula
- C33H42O19
- Average molar mass
- 742.7 g/mol
- Monoisotopic mass
- 742.23202911
Overview
Troxerutin has been used in trials studying the treatment of Chronic Venous Insufficiency.
Names & identifiers
- Preferred name
- Troxerutin
- IUPAC
- 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Names & synonyms
Troxerutin7085-55-4TroxerutineVitamin P4Venoruton P4Troxerutina3',4',7-Tris(hydroxyethyl)rutinTroxerutinumDTXSID4045929Z 60003',4',7-trihydroxyethylrutin7Y4N11PXO8
Show more names
Z-6000NSC-758937DTXCID20259293',4',7-tris(O-(2-hydroxyethyl))rutin2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-4H-chromen-4-oneRefChem:192282
Database identifiers
- CAS
55965-63-4、7085-55-4- PubChem CID
- 5486699
- DTXSID
DTXSID4045929- ChEMBL
CHEMBL3182320- UNII
- 7Y4N11PXO8
- EC Number
- 230-389-4
- Nikkaji
- J9.645H
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 293 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 15
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,170
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsSkin conditioning
Melting Point181 °C
Physical DescriptionSolid
Collision Cross Section259 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
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
This chemical does not meet GHS hazard criteria for 70.8% (63 of 89) of all reports.
Warning
H302 (29.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-
Troxerutin: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesAcute Tox. 4 (29.2%)
Chemistry & industry
Pharmacology
ATC Code
C05CA04
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationAgents that prevent BLOOD CLOTTING.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >2500
Use ClassificationCosmetics -> Skin conditioning
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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