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476-66-4 structure

Ellagic acid

Iupac Name:6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CAS No.:476-66-4
EINECS(EC#): 207-508-3
Molecular Weight:302.19264
Molecular Formula:C14H6O8 (isomer)
1. Names and Identifiers
1.1 Synonyms

(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone [1,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone [1]Benzopyrano[5,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- {11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione {4,16}.0 122328-15-8 19YRN3ZS9P 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)-(1)benzopyran-5,10-dione 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione 2,3,7,8-Tetrahydroxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione 2,3,7,8-Tetrahydroxy[1]benzopyrano-[5,4,3-cde][1]benzopyran-5,10-dione 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione # 2zjw 4,4 inverted exclamation marka,5,5 inverted exclamation marka,6,6 inverted exclamation marka-Hexahydroxydiphenic acid 2,6,2 inverted exclamation marka,6 inverted exclamation marka-dilactone 4,4',5,5',6,6'-HEXAHYDROXYDIPHENIC ACID 2,6,2',6'- 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone hydrate 476-66-4 5-19-07-00108 (Beilstein Handbook Reference) 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6244AF AB00052292_11 AB00052292_12 AB0073029 AB2000047 AC-11647 Acide ellagique Acide ellagique [INN-French] Acido elagico Acido elagico [INN-Spanish] Acidum ellagicum Acidum ellagicum [INN-Latin] AFSDNFLWKVMVRB-UHFFFAOYSA-N AK162122 AKOS004120045 Alizarine Yellow Alizarinyellow AN-45155 AS-35095 AX8127215 BBL009292 BCBcMAP01_000154 BCP10830 BDBM4078 Benzoarate Benzoaric acid BIDD:ER0482 BIDD:GT0565 BIE1001 BRD-K30466858-001-05-4 BRN 0047549 BS0259 BSPBio_002950 C.I. 55005 C.I. 75270 C10788 C14H6O8 C-18851 CAS-476-66-4 CC-27449 CCG-36358 CCRIS 774 CE-039 CHEBI:4775 CHEMBL6246 cid_5281855 CS-2067 DB08846 Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone Diphenic acid,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone DSSTox_CID_557 DSSTox_GSID_20557 DSSTox_RID_75657 DTXSID2020557 E0375 EBD2138595 EINECS 207-508-3 Elagic Acid Elagostasine Eleagate Eleagic acid Ellagate Ellagic ellagic acid Ellagic acid [INN:DCF] Ellagic acid dihydrate Ellagic acid hydrate Ellagic acid, >=95% (HPLC), powder, from tree bark Ellagic acid, >=96.0% (HPCE) Ellagic acid, 476-66-4 Ellagic acid, 96% Ellagic acid, 97% Ellagic acid, analytical standard Ellagic acid, primary pharmaceutical reference standard ELLAGIC ACIDellagic acid Ellagicacid ellagic-acid Ellagsaeure FT-0603405 Gallogen Gallogen (astringent) Gallogen (VAN) Gallogen, astringent H2736 HMS1921N20 HMS3673M09 HSDB 7574 HY-B0183 I04-0032 KBio2_001674 KBio2_004242 KBio2_006810 KBio3_002450 KBioGR_001080 KBioSS_001674 KS-00000G4Q Lagistase Llagate Llagic acid LS-1285 LTK-20 MFCD00006914 MFCD00149494 MLS000069632 MLS006011868 MLS-0066664.0001 NCGC00017245-01 NCGC00017245-02 NCGC00017245-03 NCGC00017245-04 NCGC00017245-05 NCGC00017245-06 NCGC00017245-07 NCGC00017245-08 NCGC00017245-09 NCGC00017245-10 NCGC00017245-12 NCGC00094975-01 NCGC00094975-02 NCGC00094975-03 NCGC00094975-04 NCGC00178375-01 NCI60_003869 NS00015154 NSC 407286 NSC 656272 NSC407286 NSC-407286 NSC656272 NSC-656272 NSC758198 NSC-758198 Oprea1_032884 Pharmakon1600-01502245 Polyphenolic Pomegranate juice Q422044 REF s1327 SBB006501 SBI-0051742.P002 SC-17946 SCHEMBL19184504 SCHEMBL20429 SDCCGMLS-0066664.P001 SMP1_000111 SMR000058244 SPBio_000750 Spectrum_001194 SPECTRUM1502245 Spectrum2_000905 Spectrum3_001535 Spectrum4_000750 Spectrum5_000959 SR-01000721925 SR-01000721925-3 SR-01000721925-4 SR-01000721925-5 SR-01000721925-6 SR-01000721925-7 ST057073 ST24038499 STK801964 tetrahydroxy[?]dione TNP00132 Tox21_110805 Tox21_110805_1 UNII-19YRN3ZS9P W-202834 ZINC3872446 ZX-AFC000221

1.2 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
1.3 InChkey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
1.5 Isomers Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
2. 3D Conformer
3. Properties
3.1 Appearance
gray to slightly beige crystalline powder
3.2 Density
1.667
3.3 Melting Point
>360℃
3.4 Boiling Point
796.5°Cat760mmHg
3.5 Vapour
2.32E-26mmHg at 25°C
3.6 Refractive Index
1.894
3.7 Flash Point
310.1°C
3.8 Solubility
slightly soluble
3.9 Color/Form
tan to gray
3.10 Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
3.10 Stability
3.11 Storage temp
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
3.12 Spectral properties
UV max (ethanol): 366, 255 nm (log epsilon 3.93, 4.60)
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S36
4.4 Safety

Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety Information for Ellagic acid (CAS NO.476-66-4)
Hazard Codes:?IrritantXi
Risk Statements:?36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements:?26-36/37?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37: Wear suitable protective clothing and gloves.
WGK Germany:?3
RTECS:?DJ2620000
F: 8-10-23

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 20gm/kg (20000mg/kg) ? Farmatsevtichnii Zhurnal Vol. 54(6), Pg. 90, 1999.
rat LDLo intraperitoneal 630mg/kg (630mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: ATAXIA
Farmatsevtichnii Zhurnal Vol. 54(6), Pg. 90, 1999.

4.6 Sensitive
Air & Light Sensitive
4.7 Specification

cream to light yellow crystalline solid
Safety Statements:26-36-36/37
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
36/37:Wear suitable protective clothing and gloves
4.8 Octanol/Water Partition Coefficient
log Kow = -2.05 (est)
4.9 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:302.19264g/mol
  • Molecular Formula:C14H6O8
  • Exact Mass:302.006267
  • Monoisotopic Mass:302.006267
  • Complexity:475
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:134
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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