2-hydroxy-5-nitrophenyl hydrogen sulfate (CHEBI:41733)

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CHEBI:41733 - 2-hydroxy-5-nitrophenyl hydrogen sulfate

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ChEBI Name	2-hydroxy-5-nitrophenyl hydrogen sulfate

ChEBI ID	CHEBI:41733

Definition	An aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ZINC000002046903

Download	Molfile XML SDF

more structures >>

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20 20 0 0 0 0 999 V2000

2.1800 -0.7680 -0.1440 S 0 0 2 0 0 0 0 0 0 0 0 0

1.4500 -0.1980 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0

1.1710 -1.3180 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0

3.2940 -1.4790 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0

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1.3660 2.4450 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.2210 -1.8860 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.2960 -0.2360 -0.4280 O 0 5 0 0 0 0 0 0 0 0 0 0

-0.8560 -0.4350 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.2560 -0.7180 -0.0170 N 0 3 0 0 0 0 0 0 0 0 0 0

-0.9390 2.2210 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2900 0.3410 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0

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0.2460 1.6770 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0

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-0.8260 -1.4710 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9740 3.2570 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0

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1.3700 2.8500 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 2 0 0 0 0

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1 5 1 0 0 0 0

2 12 1 0 0 0 0

5 19 1 0 0 0 0

6 14 1 0 0 0 0

6 20 1 0 0 0 0

7 10 2 0 0 0 0

8 10 1 0 0 0 0

9 12 4 0 0 0 0

9 15 4 0 0 0 0

9 16 1 0 0 0 0

10 15 1 0 0 0 0

11 13 4 0 0 0 0

11 14 4 0 0 0 0

11 17 1 0 0 0 0

12 14 4 0 0 0 0

13 15 4 0 0 0 0

13 18 1 0 0 0 0

M CHG 2 8 -1 10 1

M END): 15 ms

reading 20 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

20 atoms created

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Molfile

Formula

C6H5NO7S

Net Charge

Average Mass

235.173

Monoisotopic Mass

234.97867

InChI

InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

InChIKey

XMCCOOONGGUOLA-UHFFFAOYSA-N

SMILES

C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O

Roles Classification
Application(s):	chromogenic compound Colourless, endogenous or exogenous pigment precursors that may be transformed by biological mechanisms into coloured compounds. They are used in biochemical assays and in diagnosis as indicators, particularly in the form of enzyme substrates.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	2-hydroxy-5-nitrophenyl hydrogen sulfate (CHEBI:41733) has functional parent 4-nitrocatechol (CHEBI:16318) 2-hydroxy-5-nitrophenyl hydrogen sulfate (CHEBI:41733) has role chromogenic compound (CHEBI:75050) 2-hydroxy-5-nitrophenyl hydrogen sulfate (CHEBI:41733) is a 4-nitrophenols (CHEBI:88306) 2-hydroxy-5-nitrophenyl hydrogen sulfate (CHEBI:41733) is a aryl sulfate (CHEBI:37919)

IUPAC Name

2-hydroxy-5-nitrophenyl hydrogen sulfate

Synonyms	Sources
2-hydroxy-5-nitrophenyl sulfate	ChemIDplus
4-nitrocatechol sulfate	ChemIDplus
N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM	PDBeChem
p-nitrocatechol sulfate	ChemIDplus
sulfuric acid mono-(2-hydroxy-5-nitro-phenyl ester)	ChEBI

Manual Xref	Database
CSN	PDBeChem
View more database links

Registry Numbers	Types	Sources
10485-66-2	CAS Registry Number	ChemIDplus
2058143	Reaxys Registry Number	Reaxys

Last Modified

28 April 2020

CHEBI:41733 - 2-hydroxy-5-nitrophenyl hydrogen sulfate

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