Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03474"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"Reactive Red 1 Dye"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the naphthols and derivatives. These are hydroxylated naphthalenes.
Naphthols and Derivatives
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Aminophenols
Aminotriazines
Primary Aromatic Amines
Sulfonyls
Sulfonic Acids
Organic Sulfites
Azo Compounds
Enols
Secondary Amines
Polyamines
aminophenol
phenol derivative
amino-1,3,5-triazine
triazine
benzene
primary aromatic amine
sulfonyl
organic sulfite
sulfonic acid derivative
sulfonic acid
azo compound
enol
secondary amine
polyamine
primary amine
amine
organonitrogen compound
logP
-1.3
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
1.31e-01 g/l
ALOGPS
logP
-5.4
ChemAxon
IUPAC Name
5-[(diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
ChemAxon
Traditional IUPAC Name
reactive red 1 dye
ChemAxon
Molecular Weight
612.573
ChemAxon
Monoisotopic Weight
612.015150842
ChemAxon
SMILES
NC1=NC(NC2=CC(=CC3=C2C(O)=C(\N=N\C2=CC=CC=C2S(O)(=O)=O)C(=C3)S(O)(=O)=O)S(O)(=O)=O)=NC(N)=N1
ChemAxon
Molecular Formula
C19H16N8O10S3
ChemAxon
InChI
InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
ChemAxon
InChIKey
InChIKey=LOCFSBZWHQIILX-CYYJNZCTSA-N
ChemAxon
Polar Surface Area (PSA)
310.8
ChemAxon
Refractivity
144.86
ChemAxon
Polarizability
56.15
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
18
ChemAxon
H Bond Donor Count
7
ChemAxon
pKa (strongest acidic)
-3.3
ChemAxon
pKa (strongest basic)
7.32
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5326578
PubChem Substance
46504904
PDB
RR1
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object