ContaminantDB: 2,2'-Dihydroxy-4-methoxybenzophenone

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:36:10 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016531

Identification

Common Name

2,2'-Dihydroxy-4-methoxybenzophenone

Class

Small Molecule

Description

Dioxybenzone, or benzophenone-8, is an organic compound derived from [DB01878] that is used as a sunscreen agent. It absorbed UV-B and UV-AII rays. Dioxybenzone is an approved sunscreen ingredient in concentrations up to 3% [L2525].

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O₄

Average Molecular Mass

244.246 g/mol

Monoisotopic Mass

244.074 g/mol

CAS Registry Number

131-53-3

IUPAC Name

2-(2-hydroxybenzoyl)-5-methoxyphenol

Traditional Name

dioxybenzone

SMILES

COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

InChI Key

MEZZCSHVIGVWFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Anisole
Phenoxy compound
Methoxybenzene
Benzoyl
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Vinylogous acid
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzophenones (CHEBI:34208 )

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	0.15 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.97	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.06 m³·mol⁻¹	ChemAxon
Polarizability	24.81 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-4940000000-2c3d6cfb7d965e13c292	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0980000000-300d4689a0f599fb1be2	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-006x-6950000000-609717a3d05749da24af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-006x-8900000000-41e6f76cb518b9945a46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-052f-9500000000-dc8e101c89f7f7c5d22a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00dj-0950000000-df004f08d4b1ec58c60c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-47c83a7c750591adc5ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01bc-9400000000-ed92fd233e08bf95537b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0fk9-3900000000-89cfb6ab7edb964da658	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9500000000-fa7ff6fd38dab234cdff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-006x-8900000000-41e6f76cb518b9945a46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9500000000-4b415e8a3f0ae82bf2d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-7d6e43e687a0ab7f1e11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-0950000000-ebdea00b1e865ace4568	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9500000000-d151099590240574093d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-006x-6950000000-609717a3d05749da24af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-006x-6950000000-927611febc2f5c241c89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0590000000-b661c578ea33bdb762f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0920000000-534f41510450465d32bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-6900000000-3eb011f44bc45ef316de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-fbdc52a288cacb7b6bb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2590000000-53124ac61e379dae74dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9410000000-4a1e7f1ec5252f80e94c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-1a0b986a0a6bc1d02c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3910000000-bd254f8ba0dfcf78268a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-9500000000-cfc8a18afa13d6fccca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-0970000000-6dd938c55fea94311dfd	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

DB11221

HMDB ID

HMDB0251439

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dioxybenzone

Chemspider ID

8251

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C14283

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,2'-Dihydroxy-4-methoxybenzophenone (CHEM016531)

Structure for CHEM016531: 2,2'-Dihydroxy-4-methoxybenzophenone