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Rhodizonic acid dihydrate

CAT: 0286-R01600-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-R01600-01Size:1 g
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CAS Number
118-76-3
Synonyms
2,3,5,5,6,6-Hexahydroxy-2-cyclohexene-1,4-dione; 5,6-Dihydroxy-5-cyclohexene-1,2,3,4-tetrone dihydrate
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00149072
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Rhodizonic acid
CAS Number118-76-3
PubChem CID67050
IUPAC Name5,6-dihydroxycyclohex-5-ene-1,2,3,4-tetrone
Molecular FormulaC6H2O6
Molecular Weight170.08
XLogP-1
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity313
SMILES
C1(=C(C(=O)C(=O)C(=O)C1=O)O)O
InChI
InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H
InChIKey
WCJLIWFWHPOTAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rhodizonic acid
CAS: 118-76-3
CID: 67050
Formula: C6H2O6
MW: 170.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.08
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass169.98513778
Monoisotopic Mass169.98513778
Topological Polar Surface Area109 Ų
Heavy Atom Count12
Formal Charge0
Complexity313
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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