1-Hydroxyanthraquinone (CED0017952)

Record Information

Version

1.0

Creation Date

2016-05-20 16:12:00 UTC

Update Date

2026-04-02 23:18:19 UTC

Accession Number

CHEM016035

Identification

Common Name

1-Hydroxyanthraquinone

Class

Small Molecule

Description

1-Hydroxyanthraquinone is an organic compound with the formula C14H8O3 and an average molecular weight of 224.22 g/mol. 1-Hydroxyanthraquinone belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. It is further categorized under the superclass of benzenoids. This compound has been identified in or released from five recorded sources. These include household cleaning and consumer products, specifically bleaching agents, as well as electrical and electronic equipment. Within the latter category, sources include electrodes, hybrid capacitors, discharge lamps, and conductive bodies characterized by the conductive materials or conductors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-9,10-anthraquinone	ChEBI
1-Hydroxyanthra-9,10-quinone	ChEBI
1-Hydroxyanthrachinon	ChEBI
alpha-Hydroxyanthraquinone	ChEBI
Hydroxyanthraquinone	ChEBI
a-Hydroxyanthraquinone	Generator
Α-hydroxyanthraquinone	Generator

Chemical Formula

C₁₄H₈O₃

Average Molecular Mass

224.215 g/mol

Monoisotopic Mass

224.047 g/mol

CAS Registry Number

129-43-1

IUPAC Name

1-hydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

hydroxyanthraquinone

SMILES

OC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

InChI Key

BTLXPCBPYBNQNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

hydroxyanthraquinone (CHEBI:28877 )
a hydroxyanthraquinone (CPD-3301 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.23	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.13 m³·mol⁻¹	ChemAxon
Polarizability	22.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-2930000000-e64959deb8063e00d0ea	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-9af5094327af628a2e6a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0910000000-dbf748bc9b1e438330a4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ox-1930000000-4b6dcc20ff88f1d4d8e0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dm-3910000000-42b4a5bd695c28aead0c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ot-3900000000-49af2fc8b87689a600f6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0090000000-9ad379bebb31573fadc6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-ddf16de3f05982cf9cb1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0090000000-98f18f4cc3ac9a0ee8a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0090000000-fb616991354f0c894155	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0090000000-f1f376aa7b5688d26956	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0190000000-067730e1d4cc869e7c74	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0090000000-9ad379bebb31573fadc6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-ddf16de3f05982cf9cb1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-9af5094327af628a2e6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-6e780152a24475c1c19c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-21f1b4fbe1328084c039	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fb9-9460000000-bee2972a00244fbc803d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-d7306fc557e8af3f4f1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-d7306fc557e8af3f4f1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4390000000-795b36e0af1c3c0e596c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-f5c6e480fa06974542db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-f5c6e480fa06974542db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zi0-9600000000-7f83e90721e9bd24d32e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-cc1f7fed32b902e0d2d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-cc1f7fed32b902e0d2d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006t-0940000000-542751aef1bf1808ecfc	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2211.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	7.00643
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	7.94062
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	0.0778492
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Aldehyde dehydrogenase, cytosolic 1	P13601	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	68.663
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	12.1445
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	37.9126
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	12.2223
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	21.0193
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	114.361
Click to view 3D structure	Thiosulfate sulfurtransferase	Q16762	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	97.3894
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	9.18621
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	159.28
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	143.865
Click to view 3D structure	Arachidonate 5-lipoxygenase	Q9BEG3	Bos taurus	Predicted (SEA)	0.0778492
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	7.78492
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	2.56902