Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, sodium salt (1:2)

Details

• Internal ID: d32bb6b9-38de-4ddc-a0bd-e1dd4e854749
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
• InChI: InChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2
• InChI Key: RAGZEDHHTPQLAI-UHFFFAOYSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₆I₄Na₂O₅
• Molecular Weight: 879.90 g/mol
• Exact Mass: 879.6190 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, sodium salt (1:2)
• RefChem:888772
• Erythrosin B
• Erythrosine B
• Erythrosine sodium (close form)
• C.I. Acid Red 51
• Erythrosine Lake
• Food Red No. 3
• MFCD00144257
• Sodium 2',4',5',7'-tetraiodo-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-bis(olate)
• C20H6I4Na2O5
• Erythrosin B disodium
• C.I. Food Red 14
• FD and C Red No. 3
• FD&C Red 3
• DTXSID7021233
• Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-, disodium salt
• Erythrosine I
• Erythrosine TB
• Erythrosine 3B
• Maple erythrosine
• Sodium erythrosin
• Erythrosine Extra
• Cilefa Pink B
• Erythrosine Bluish
• disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
• Dolkwal erythrosine
• Food Dye Red 3
• Erythrosine TB Extra
• FDC Red 3 dye
• Usacert Red No. 3
• Calcocid erythrosine N
• Schultz No. 887
• Erythrosin B disodium 100 microg/mL in Acetonitrile/Water
• Hexacert Red No. 3
• Hexacol erythrosine BS
• FD and C Red 3
• Erythrosin B, soldium salt
• New Pink Bluish Geigy
• Red Dye No. 3
• Canacert erythrosine BS
• DTXCID301030411
• Erythrosine (indicator)
• Caswell No. 425AB
• FDC Red 3
• Erythrosine Extra Bluish
• LB-Rot 1
• Erythrosine Extra Pure A
• D&C Red No. 3
• Edicol Supra Erythrosin AS
• Edicol Supra Erythrosine A
• Benzoic acid, 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-j9-yl)-, disodium salt
• Cerven kysela 51 [Czech]
• Cerven kysela 51
• Sodium 2',4',5',7'-tetraiodo-3-oxo-3H-spiro-[isobenzofuran-1,9'-xanthene]-3',6'-bis(olate)
• CCRIS 892
• Dye FD and C Red No. 3
• CAS-16423-68-0
• Erythrosine B Disodium Salt (Technical Grade)
• Erythrosine B (biological stain)
• Cerven potravinarska 14 [Czech]
• Erythrosine Extra Conc. A Export
• Cerven potravinarska 14
• EINECS 240-474-8
• Erythrosine B-FO (biological stain)
• Erythrosine K-FO (biological stain)
• Erythrosine bluish (biological stain)
• UNII-8TL7LH93FM
• EPA Pesticide Chemical Code 120901
• Eritrosina
• Erythrosine sodium (close form) [USAN]
• AI3-09094
• Disodium 2',4',5',7'-tetraiodofluorescein
• HSDB 7974
• Erythrosine B Disodium Salt
• 9-(o-Carboxyphenyl)-6-hydroxy-2,4,5,7-tetraiodo-3H-xanthene-3-one disodium salt monohydrate
• Disodium 9-(O-carboxyphenyl)-6-hydroxy-2,4,5,7-tetraiodo-3H-xanthen-3-one monohydrate
• SCHEMBL19080
• Disodium 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one
• orb1310740
• SCHEMBL29359026
• SCHEMBL31452760
• Erythrosin B, analytical standard
• MSK2415
• Tox21_202932
• Tox21_302085
• NSC 36685
• AKOS015904033
• AKOS016010498
• ERYTHROSINE SODIUM (OPEN FORM)
• FE44544
• NSC 759227
• Erythrosine sodium (open form) [USAN]
• NCGC00255371-01
• NCGC00260478-01
• 3',6'-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'- -(9H)xanthen)-3-one, disodium salt
• DA-73197
• Erythrosin extra bluish (C.I. 45430)
• Erythrosin extra bluish, 87.0-100.0%
• D92361
• SBI-0654215.0001
• 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
• Erythrosin extra bluish, certified by the Biological Stain Commission
• disodium;2',4',5',7'-tetraiodo-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diolate
• Erythrosin B, certified by the Biological Stain Commission, Dye content 90 %
• Erythrosin extra bluish, for microscopy (Bact., Hist.), adsorption and fluorescent indicator
• Fluorescein, 2',4',5',7'-tetraiodo-, disodium salt (Benzoic acid tautomeric form)
• Red No. 3;2-(6-Hydroxy-2,4,5,7-tetraiodo-3-oxo-xanthen-9-yl)benzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9573	95.73%
Caco-2	-	0.8532	85.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5599	55.99%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.7419	74.19%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8166	81.66%
P-glycoprotein inhibitior	-	0.7319	73.19%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8492	84.92%
CYP3A4 inhibition	+	0.6486	64.86%
CYP2C9 inhibition	+	0.7264	72.64%
CYP2C19 inhibition	-	0.5095	50.95%
CYP2D6 inhibition	-	0.8534	85.34%
CYP1A2 inhibition	-	0.5425	54.25%
CYP2C8 inhibition	-	0.6376	63.76%
CYP inhibitory promiscuity	-	0.5930	59.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9157	91.57%
Carcinogenicity (trinary)	Danger	0.4249	42.49%
Eye corrosion	-	0.9688	96.88%
Eye irritation	+	0.8974	89.74%
Skin irritation	-	0.6573	65.73%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8659	86.59%
Micronuclear	+	0.7174	71.74%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.7724	77.24%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7278	72.78%
Acute Oral Toxicity (c)	III	0.4477	44.77%
Estrogen receptor binding	+	0.8510	85.10%
Androgen receptor binding	+	0.5762	57.62%
Thyroid receptor binding	+	0.7412	74.12%
Glucocorticoid receptor binding	+	0.6846	68.46%
Aromatase binding	+	0.6859	68.59%
PPAR gamma	+	0.7639	76.39%
Honey bee toxicity	-	0.7366	73.66%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	86.06%	95.72%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.41%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.48%	82.69%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.02%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.39%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 12961638
• NPASS: NPC51702