Dibromsalicil , CAS No.523-88-6

CAS: 523-88-6 Cat. No.: D667841 Molecular Weight: 400.02 PubChem CID: 10662

Synonyms

Dibromsalicil | Dibromosalicil | 5,5'-Dibromosalicil | Dibromosalicyl | Degermon | Dibrosal | Dibrosil | Respectol | 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione | Bis(5-bromo-2-hydroxyphenyl)ethanedione | Z2V3FF4B7F | MLS002638309 | Ethanedione, bis(

Storage

Room temperature

Specifications

Synonyms

Dibromsalicil | Dibromosalicil | 5, 5'-Dibromosalicil | Dibromosalicyl | Degermon | Dibrosal | Dibrosil | Respectol | 1, 2-bis(5-bromo-2-hydroxyphenyl)ethane-1, 2-dione | Bis(5-bromo-2-hydroxyphenyl)ethanedione | Z2V3FF4B7F | MLS002638309 | Ethanedione, bis(

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)C(=O)C(=O)C2=C(C=CC(=C2)Br)O)O
• IUPAC Name: 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione
• InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
• INCHI: 1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H
• Isomeric SMILES: C1=CC(=C(C=C1Br)C(=O)C(=O)C2=C(C=CC(=C2)Br)O)O
• PubChem CID: 10662
• Molecular Weight: 400.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: P-bromophenols Benzoyl derivatives Aryl ketones Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Alpha-diketones Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzoyl - 4-halophenol - Aryl ketone - 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Phenol - Alpha-diketone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CES2 Tchem Cocaine esterase (1 Activities)

Discover Target: CES2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GALR3 Tchem Galanin receptor 3 (273 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 400.020 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 399.877 Da
• Monoisotopic Mass: 397.879 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1