sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks Acid Red 114

Acid Red 114

CAS No.:
6459-94-5
Catalog Number:
AG0034FJ
Molecular Formula:
C37H28N4Na2O10S3
Molecular Weight:
830.8136
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
In Stock USA
United States
$46
- +
Product Description
Catalog Number:
AG0034FJ
Chemical Name:
Acid Red 114
CAS Number:
6459-94-5
Molecular Formula:
C37H28N4Na2O10S3
Molecular Weight:
830.8136
MDL Number:
MFCD00003894
IUPAC Name:
disodium;7-hydroxy-8-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonate
InChI:
InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChI Key:
HNBQFKZSMFFZQY-UHFFFAOYSA-L
SMILES:
[O-]S(=O)(=O)c1cc(cc2c1c(/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)c(cc2)O)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
229-272-0
UNII:
P8TW4PSS87
Properties
Complexity:
1620  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
830.076g/mol
Formal Charge:
0
Heavy Atom Count:
56  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
830.809g/mol
Monoisotopic Mass:
830.076g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
253A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Chemical-induced atrial thrombosis in NTP rodent studies. Toxicologic pathology 20050101
Identification of mammary carcinogens in rodent bioassays. Environmental and molecular mutagenesis 20020101
Toxicology and Carcinogenesis Studies of C.I. Acid Red 114 (CAS No. 6459-94-5) in F344/N Rats (Drinking Water Studies). National Toxicology Program technical report series 19911201
Observations on altered hepatocellular foci in National Toxicology Program two-year carcinogenicity studies in rats. Toxicologic pathology 19890101
Properties