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> Main
CHEBI:61311 - Reactive Blue 5
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ChEBI Ontology
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ChEBI Name
Reactive Blue 5
ChEBI ID
CHEBI:61311
Definition
Anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C29H20ClN7O11S3
Net Charge
0
Average Mass
774.15700
Monoisotopic Mass
773.00715
InChI
InChI=1S/C29H20ClN7O11S3/c30-
27-
35-
28(33-
13-
4-
3-
5-
15(10-
13)
49(40,41)
42)
37-
29(36-
27)
34-
18-
11-
14(8-
9-
20(18)
50(43,44)
45)
32-
19-
12-
21(51(46,47)
48)
24(31)
23-
22(19)
25(38)
16-
6-
1-
2-
7-
17(16)
26(23)
39/h1-
12,32H,31H2,(H,40,41,42)
(H,43,44,45)
(H,46,47,48)
(H2,33,34,35,36,37)
InChIKey
NSDSIQGBHACTLY-UHFFFAOYSA-N
SMILES
Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)
nc(Nc4cccc(c4)
S(O)
(=O)
=O)
n3)
c2)
S(O)
(=O)
=O)
c2C(=O)
c3ccccc3C(=O)
c12)
S(O)
(=O)
=O
Roles Classification
Application
(s):
dye
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Reactive Blue 5 (
CHEBI:61311
)
has role
dye (
CHEBI:37958
)
Reactive Blue 5 (
CHEBI:61311
)
is a
anthraquinone (
CHEBI:22580
)
Reactive Blue 5 (
CHEBI:61311
)
is conjugate acid of
Reactive Blue 5(3−) (
CHEBI:61331
)
Incoming
Reactive Blue 5(3−) (
CHEBI:61331
)
is conjugate base of
Reactive Blue 5 (
CHEBI:61311
)
IUPAC Name
1-
amino-
4-
{[3-
({4-
chloro-
6-
[(3-
sulfophenyl)amino]-
1,3,5-
triazin-
2-
yl}amino)-
4-
sulfophenyl]amino}-
9,10-
dioxo-
9,10-
dihydroanthracene-
2-
sulfonic acid
Synonyms
Sources
1-
Amino-
4-
{[3-
({4-
chloro-
6-
[(3-
sulfophenyl)amino]-
1,3,5-
triazin-
2-
yl}amino)-
4-
sulfophenyl]amino}-
9,10-
dihydro-
9,10-
dioxoanthracene-
2-
sulfonic acid
JCBN
R. blue 5
ChEBI
RB5
ChEBI
Registry Number
Type
Source
6997271
Reaxys Registry Number
Reaxys
Citations
Types
Sources
19009358
PubMed citation
Europe PMC
20495915
PubMed citation
Europe PMC
Last Modified
11 February 2011