ContaminantDB: Sulisobenzone

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:52:19 UTC

Update Date

2016-11-09 01:14:32 UTC

Accession Number

CHEM012250

Identification

Common Name

Sulisobenzone

Class

Small Molecule

Description

Sulisobenzone is approved by the FDA in concentrations of up to 10% and in Canada, is approved by Health Canada at the same concentrations [F38]. It works to filter out both UVA and UVB rays, protecting the skin from sun UV damage [L2153]. The UV-filter substance, sulisobenzone (BP-4) is widely used an ingredient in sunscreens and other personal care products [A32927], [L2668]. It falls under the drug category of _benzophenones_. The benzophenones are a group of aromatic ketones that have both pharmaceutical and industrial applications [L2671]. Benzophenones may be found organically in fruits such as grapes [L2669]. Benzophenones are used as photoinitiators, fragrance enhancers, ultraviolet curing agents, and, occasionally, as flavor ingredients; they are also used in the manufacture of insecticides, agricultural chemicals, and pharmaceuticals and as an additive for plastics, coatings, and adhesives [L2670]. As a group, benzophenones may be used to delay photodegradation or extend shelf life in toiletries and plastic surface coatings [L2671].

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sungard	Kegg
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonic acid	Generator
Uval	MeSH
Benzophenone-4	MeSH
BP-4 Benzophenone	MeSH
Sulisobenzone	MeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene sulfonic acid	MeSH
Sulisobenzone, monosodium salt	MeSH
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid	MeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonic acid	Generator

Chemical Formula

C₁₄H₁₂O₆S

Average Molecular Mass

308.300 g/mol

Monoisotopic Mass

308.035 g/mol

CAS Registry Number

4065-45-6

IUPAC Name

5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

Traditional Name

sungard

SMILES

COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

InChI Key

CXVGEDCSTKKODG-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
Benzenesulfonate
Methoxyphenol
Benzenesulfonyl group
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Aryl ketone
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.21 g/L	ALOGPS
logP	0.39	ALOGPS
logP	2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	29.14 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-0791000000-3063f65eea7566b3ae7a	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 (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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0009000000-b7570e368c88fbc8d642	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0059000000-b9a35ff3e9d6a406e10d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-03gi-7590000000-b7afd1d3d333b910051d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0009000000-c154c7f2b1e4927895e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0009000000-c154c7f2b1e4927895e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0090000000-06a746f7069331a7e1eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0090000000-630b349ace208ebc90ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-0039000000-2906928c028576eb0991	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-0049000000-ad08ab192ca26f47f98f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a59-0397000000-664b396d8f30a365ead8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-8dc68cc76290562b60d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-000i-0900000000-975a13104ccda4ea176e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0059000000-a88f88de68815d3070f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-03gi-7590000000-4f5d9e1637a90970e099	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-03gi-7590000000-385f44aca37892537438	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001r-0890000000-f4fd8136a26013c432fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0090000000-278b808cc70b114cac92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0059000000-fd3dcb24e8566dba4b23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-01t9-4390000000-e69f28ee0c53ef57486d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0359000000-dcd8322ac4ca28ca0aed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0962000000-1b01156ebec68a4e73a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2910000000-3c5c85366cca49fbe0e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-b3bedc3f35c94860cb30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2398000000-2f40e6754719be3828ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0umi-6970000000-13ba1f8e1e0ea6d533a5	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

DB11185

HMDB ID

HMDB0258614

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

Sulisobenzone

Chemspider ID

18829

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulisobenzone (CHEM012250)

Structure for CHEM012250: Sulisobenzone