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Benzoaric acid dihydrate 97%

CAT: 0286-B02820Size: 1 gDry Ice: NoHazardous: No
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CAS Number
476-66-4
Synonyms
Quassin; Ellagic acid; 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone; Alizarin Yellow
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00149494
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

Ellagic Acid

Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a geroprotector, an antioxidant, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, a food additive, an EC 2.5.1.18 (glutathione transferase) inhibitor, a plant metabolite, a fungal metabolite, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor and a skin lightening agent. It is a lactone, a polyphenol, a member of catechols, an organic heterotetracyclic compound and a cyclic ketone. It is functionally related to a gallic acid. It is a conjugate acid of an ellagic acid(2-).

CAS Number476-66-4
PubChem CID5281855
IUPAC Name6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular FormulaC14H6O8
Molecular Weight302.19
XLogP1.1
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity475
SMILES
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
InChI
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ellagic Acid
CAS: 476-66-4
CID: 5281855
Formula: C14H6O8
MW: 302.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.19
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass302.00626715
Monoisotopic Mass302.00626715
Topological Polar Surface Area134 Ų
Heavy Atom Count22
Formal Charge0
Complexity475
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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