2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
PubChem CID
6689
Structure
Molecular Formula
Synonyms
- 81-69-6
- 2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
- 2-Anthracenesulfonicacid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
- 1-amino-4-(4-amino-3-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
- Sulfoparablue
Molecular Weight
489.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-25
Chemical Structure Depiction
1-amino-4-(4-amino-3-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C20H15N3O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
VZKVROOYNMPMLU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H15N3O8S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 81-69-6
- 2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
- 2-Anthracenesulfonicacid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
- 1-amino-4-(4-amino-3-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
- Sulfoparablue
- 2-Anthracenesulfonic acid, 1-amino-4-((4-amino-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-
- USAF ND-60
- BRN 2928257
- EINECS 201-370-8
- 1-Amino-2-sulfo-4-(4'-amino-3'-sulfoanilino)anthraquinone
- 1-Amino-4-(4-amino-3-sulfoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid
- 1-Amino-4-(4-amino-3-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
- SCHEMBL6876404
- CHEMBL1208089
- DTXSID5058852
- VZKVROOYNMPMLU-UHFFFAOYSA-N
- 2-Anthraquinonesulfonic acid, 1-amino-4-(4-amino-3-sulfonanilino)-
- 2-Anthracenesulfonic acid, 1-amino-4-(4-amino-3-sulfoanilino)-9,10-dihydro-9,10-dioxo-
- Acide 1-amino-4-(4-amino-3-sulfoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulfonique
- NS00038148
- 1-amino-4-[(4-amino-3-sulfophenyl)amino]-anthraquinone-2-sulfonic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
489.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
489.03005679 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
489.03005679 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
224 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1010
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-: ACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VZKVROOYNMPMLU-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acidhttps://commonchemistry.cas.org/detail?cas_rn=81-69-6
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-https://comptox.epa.gov/dashboard/DTXSID5058852CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice1-amino-4-(4-amino-3-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acidhttps://echa.europa.eu/substance-information/-/substanceinfo/100.001.247
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-https://www.wikidata.org/wiki/Q81988550
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388666329https://pubchem.ncbi.nlm.nih.gov/substance/388666329
CONTENTS