U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C46H31N7O14S4
Molecular Weight 1034.037
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of DIRECT BLUE 81 FREE ACID

SMILES

OC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2\N=N\C3=CC=C(\N=N\C4=CC=C(\N=N\C5=C(O)C6=CC=C(NC7=CC=CC=C7)C=C6C=C5S(O)(=O)=O)C8=CC(=CC=C48)S(O)(=O)=O)C9=CC=CC=C39)S(O)(=O)=O

InChI

InChIKey=FEPFZIRBHFDQOT-HRXBLMMKSA-N
InChI=1S/C46H31N7O14S4/c54-42-24-31(70(62,63)64)20-26-19-30(69(59,60)61)23-41(44(26)42)52-50-38-15-14-37(33-8-4-5-9-34(33)38)48-49-39-16-17-40(36-22-29(68(56,57)58)11-13-35(36)39)51-53-45-43(71(65,66)67)21-25-18-28(10-12-32(25)46(45)55)47-27-6-2-1-3-7-27/h1-24,47,54-55H,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b49-48+,52-50+,53-51+

HIDE SMILES / InChI

Approval Year

Name Type Language
DIRECT BLUE 81 FREE ACID
Common Name English
2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-(2-(4-(2-(4-(2-(1-HYDROXY-6-(PHENYLAMINO)-3-SULFO-2-NAPHTHALENYL)DIAZENYL)-6-SULFO-1-NAPHTHALENYL)DIAZENYL)-1-NAPHTHALENYL)DIAZENYL)-
Systematic Name English
2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-((4-((4-((1-HYDROXY-6-(PHENYLAMINO)-3-SULFO-2-NAPHTHALENYL)AZO)-6-SULFO-1-NAPHTHALENYL)AZO)-1-NAPHTHALENYL)AZO)-
Systematic Name English
4-HYDROXY-5-((4-((4-((1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL)AZO)-6-SULPHONAPHTHYL)AZO)NAPHTHYL)AZO)NAPHTHALENE-2,7-DISULPHONIC ACID
Common Name English
Code System Code Type Description
FDA UNII
J64Q7V24A1
Created by admin on Sat Dec 16 11:15:05 GMT 2023 , Edited by admin on Sat Dec 16 11:15:05 GMT 2023
PRIMARY
ECHA (EC/EINECS)
246-712-7
Created by admin on Sat Dec 16 11:15:05 GMT 2023 , Edited by admin on Sat Dec 16 11:15:05 GMT 2023
PRIMARY
EPA CompTox
DTXSID80103820
Created by admin on Sat Dec 16 11:15:05 GMT 2023 , Edited by admin on Sat Dec 16 11:15:05 GMT 2023
PRIMARY
CAS
25180-11-4
Created by admin on Sat Dec 16 11:15:05 GMT 2023 , Edited by admin on Sat Dec 16 11:15:05 GMT 2023
PRIMARY