2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one , CAS No.T669284

CAS: T669284 Cat. No.: T669284 Molecular Weight: 220.18 PubChem CID: 135403797

COA

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2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one - CAS No(T669284) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | MLS000738105 | SMR000393869 | CHEBI:8647 | NSC35676 | NSC646653 | 2,3,4,6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one | SR-01000759730 | Hit compound, 2 | Spectrum_000348 | SpecPlus_000311 | Spectrum2_000582 |

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

2, 3, 4, 6-tetrahydroxy-5H-benzo[7]annulen-5-one | MLS000738105 | SMR000393869 | CHEBI:8647 | NSC35676 | NSC646653 | 2, 3, 4, 6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one | SR-01000759730 | Hit compound, 2 | Spectrum_000348 | SpecPlus_000311 | Spectrum2_000582 |

Storage

Room temperature

Product Properties

ALogP	2.1

Names and Identifiers

Canonical Smiles	C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O
IUPAC Name	2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
InChIKey	WDGFFVCWBZVLCE-UHFFFAOYSA-N
INCHI	1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Isomeric SMILES	C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O
PubChem CID	135403797
Molecular Weight	220.18

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Hydrocarbon derivatives
  - Class Tropones
    - Subclass Tropolones

Kingdom	Organic compounds
Superclass	Hydrocarbon derivatives
Class	Tropones
Subclass	Tropolones
Intermediate Tree Nodes	Not available
Direct Parent	Tropolones
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Cyclic ketones Polyols Organic oxides
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Tropolone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic ketone - Polyol - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as tropolones. These are compounds containing tropone ring with a hydroxyl group at ring position 2.
External Descriptors	cyclic ketone - phenols - tetrol
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

3D Structure

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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

POLB Tchem DNA polymerase beta (23632 Activities)

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

CASP8 Tchem Caspase-8 (1006 Activities)

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

ALDOA Tbio Fructose-bisphosphate aldolase A (1 Activities)

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

ALB Tchem Serum albumin (2651 Activities)

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

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

PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)

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

HBB Tbio Hemoglobin beta chain (329 Activities)

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

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

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

PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)

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

CASP6 Tchem Caspase-6 (1213 Activities)

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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

CASP7 Tchem Caspase-7 (3146 Activities)

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

PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)

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

SELL Tchem Leukocyte adhesion molecule-1 (145 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HL-60 (67320 Activities)

Molecular Weight	220.180 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	220.037 Da
Monoisotopic Mass	220.037 Da
Topological Polar Surface Area	98.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	359.000
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