ContaminantDB: 1-Hydroxyanthraquinone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:12:00 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016035

Identification

Common Name

1-Hydroxyanthraquinone

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 2B
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2930000000-e64959deb8063e00d0ea	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT 15V, positive	splash10-0002-0900000000-9af5094327af628a2e6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT 15V, positive	splash10-0002-0910000000-dbf748bc9b1e438330a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 11V, positive	splash10-01ox-1930000000-4b6dcc20ff88f1d4d8e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 15V, positive	splash10-03dm-3910000000-42b4a5bd695c28aead0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 20V, positive	splash10-01ot-3900000000-49af2fc8b87689a600f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 15V, negative	splash10-00di-0090000000-9ad379bebb31573fadc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT 15V, negative	splash10-0002-0900000000-ddf16de3f05982cf9cb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT 15V, negative	splash10-00di-0090000000-98f18f4cc3ac9a0ee8a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 11V, negative	splash10-00di-0090000000-fb616991354f0c894155	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 15V, negative	splash10-00di-0090000000-f1f376aa7b5688d26956	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 20V, negative	splash10-00di-0190000000-067730e1d4cc869e7c74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0090000000-9ad379bebb31573fadc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0900000000-ddf16de3f05982cf9cb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-9af5094327af628a2e6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-6e780152a24475c1c19c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-21f1b4fbe1328084c039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9460000000-bee2972a00244fbc803d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-d7306fc557e8af3f4f1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-d7306fc557e8af3f4f1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-4390000000-795b36e0af1c3c0e596c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-f5c6e480fa06974542db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-f5c6e480fa06974542db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-9600000000-7f83e90721e9bd24d32e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cc1f7fed32b902e0d2d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-cc1f7fed32b902e0d2d6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00038191

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-Hydroxyanthraquinone (CHEM016035)

Structure for CHEM016035: 1-Hydroxyanthraquinone