3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one
Basic information
- CAS
23282-20-4- Standard SMILES
CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O- InChIKey
UKOTXHQERFPCBU-UHFFFAOYSA-N- Molecular formula
- C15H20O7
- Average molar mass
- 312.31 g/mol
- Monoisotopic mass
- 312.12090297
Overview
Standard Solution Nivalenol is a trichothecene.
Names & identifiers
- Preferred name
- 3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one
- IUPAC
- 3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
- English name
- NIVALENOL
- Molecular formula
- C15H20O7
- Molecular weight
- 312.32
Names & synonyms
DTXSID808603013,4,7,15-tetrahydroxy-12,13-epoxytrichothec-9-en-8-oneRefChem:1065700DTXCID10209082Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-,(3a,4b,7a)-MFCD00133673Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3.alpha.,4.beta.,7.alpha.)-SCHEMBL303203-.alpha.,4-.beta.,7-.alpha.,15-Tetrahydroxyscirp-9-en-8-oneorb1707885CHEBI:201481UKOTXHQERFPCBU-UHFFFAOYSA-N
Show more names
NIVNIVALENOLNivalenol CRMnivalenol solutionNivalenol hydrateNivalenol monohydrateNivalenol 100ug/ml in ACNNIVALENOL SOLUTION (100&MUNivalenol in acetonitrile
(1S,2R,3S,7R,9R,10R,11S)-3,10,11-Trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-oneNSC269143Trichothec-9-en-8-one, 12,13-epoxy-3.alpha.,4.beta.,7.alpha.,15-tetrahydroxy-LS-14423NS00067058T13797Trichothec-9-en-8-one,13-epoxy-3,4,7,15-tetrahydroxy-, (3.alpha.,4.beta.,7.alpha.)-Trichothec-9-en-8-one,13-epoxy-3.alpha.,4.beta.,7.alpha.,15-tetrahydroxy-
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 588
Physicochemical properties
- Melting point
- 222 · 222-223℃
- alpha
- 24 D · 24D +21.54° (c = 1.3 in ethanol)
- Boiling point
- 372.24 °C · 372.24°C (rough estimate)
- Density
- 1.2307 · 1.2307 (rough estimate)
- refractive index
- 1.479 · 1.4790 (estimate)
- Flash point
- 2 °C · 2 °C
- storage temp.
- 2 · 2-8°C
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml
- pka
- 11.78 · 11.78±0.70(Predicted)
- form
- Solid
- color
- Crystals from MeOH
- Henry's Law Constant
- 1.4 · 1.4×1010 mol/(m3Pa) at 25℃, HSDB (2015)
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- 1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/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.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- YD0165000
- ridadr
- UN 2811 6.1/PG 1
- hs_code
- 38220090
- Toxicity
- LD50 i.p. in mice: 40 mg/10 g (Tatsuno)
- risk_code
- 26/27/28-36-20/21/22-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- T+,Xn,F
- safety_code
- 22-36/37/39-45-36/37-26-28-16
- hazard_class
- 6.1(a)
- Storage Class
- 3 - Flammable liquids
- packing_group
- I
- Hazard statements
- H225-H302+H312+H332-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
- Hazardous Substances Data
- 23282-20-4(Hazardous Substances Data)
Chemistry & industry
Applications
UsesNivalenol is a mycotoxin found in wheat and maize which is produced by different Fusarium species that inhibit eukaryotic biosynthesis of protein.Environmental contaminants; Food contaminants
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Compound notes
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