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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:24 UTC

Update Date

2022-03-07 02:53:13 UTC

HMDB ID

HMDB0032040

Secondary Accession Numbers

HMDB32040

Metabolite Identification

Common Name

Benzoyl peroxide

Description

Benzoyl peroxide is found in cereals and cereal products. Added to bread and cheese as bleaching agent Benzoyl peroxide is an organic compound in the organic peroxide family. It consists of two benzoyl groups joined by a peroxide group. Its structural formula is [C6H5-C(O)]2O2. It is one of the most important organic peroxides in terms of applications and the scale of its production. Benzoyl peroxide is used as an acne treatment, for improving flour, for bleaching hair and teeth, for polymerising polyester and many other uses. In the U. S., the typical concentration for benzoyl peroxide is 2.5% to 10% for both prescription and over the counter preparations that are used in treatment for acne. Higher concentrations are used for hair bleach and teeth whitening. Benzoyl peroxide, like most peroxides, is a powerful bleaching agent. Contact with fabrics or hair can cause permanent color dampening almost immediately. Even secondary contact can cause bleaching. For example, contact with a towel that has been used to wash off benzoyl peroxide-containing hygiene products.[citation needed

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306192D          

 18 19  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032040

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
OMPJBNCRMGITSC-UHFFFAOYSA-N

> <FORMULA>
C14H10O4

> <MOLECULAR_WEIGHT>
242.2268

> <EXACT_MASS>
242.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15778938018316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzoyl benzenecarboperoxoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.946932388

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.169419788005589

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
64.77320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fostex

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13   11   15   17                                                  
CONECT   14   12   16   18                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0032040
HETATM    1  O1  UNL     1      -1.116  -1.352   0.751  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.555  -0.308   0.207  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.667   0.689  -0.084  1.00  0.00           O  
HETATM    4  O3  UNL     1       0.667   0.629   0.176  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.620   0.182  -0.693  1.00  0.00           C  
HETATM    6  O4  UNL     1       1.274  -0.210  -1.820  1.00  0.00           O  
HETATM    7  C3  UNL     1       3.026   0.182  -0.254  1.00  0.00           C  
HETATM    8  C4  UNL     1       4.015  -0.265  -1.111  1.00  0.00           C  
HETATM    9  C5  UNL     1       5.340  -0.273  -0.718  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.707   0.162   0.531  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.719   0.606   1.379  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.379   0.620   0.998  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.990  -0.229  -0.080  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.547   0.884  -0.676  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.896   0.983  -0.956  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.741  -0.063  -0.635  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.201  -1.180  -0.040  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.853  -1.259   0.231  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.746  -0.614  -2.103  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.114  -0.621  -1.384  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.737   0.157   0.838  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.971   0.959   2.376  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.600   0.974   1.678  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.897   1.698  -0.926  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.349   1.842  -1.420  1.00  0.00           H  
HETATM   26  H8  UNL     1      -6.806  -0.037  -0.833  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.850  -1.995   0.211  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.447  -2.161   0.706  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   14   14   18
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   17   26
CONECT   17   18   18   27
CONECT   18   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bepio	Kegg
Abcat 40	HMDB
Abcure S-40-25	HMDB
Acetoxyl	HMDB
AcetOxyl 2.5 and 5	HMDB
Acnegel	HMDB
Akneroxid 5	HMDB
Akneroxid L	HMDB
Akneroxide L	HMDB
Aksil 5	HMDB
Asidopan	HMDB
Aztec benzoyl peroxide-70-77	HMDB
Aztec benzoyl peroxide-dry	HMDB
Aztec bpo	HMDB
Benbel c	HMDB
Benox 50	HMDB
Benoxyl	HMDB
Benoxyl (5&10) lotion	HMDB
Benzac	HMDB
Benzac W	HMDB
Benzagel	HMDB
Benzagel 10	HMDB
Benzaknen	HMDB
Benzaknew	HMDB
Benzamycin	HMDB
Benzashave	HMDB
Benzoic acid, peroxide	HMDB
Benzol peroxide	HMDB
Benzoperoxide	HMDB
Benzoyl	HMDB
Benzoyl peroide	HMDB
Benzoyl peroxide (luperox(R) a70S)	HMDB
Benzoyl peroxide (luperox(R) a75)	HMDB
Benzoyl peroxide (luperox(R) a75fp)	HMDB
Benzoyl peroxide (luperox(R) a98)	HMDB
Benzoyl peroxide(usan)	HMDB
Benzoyl peroxide, blend in dibutyl phthalate	HMDB
Benzoyl peroxide, blend in tricresyl phosphate	HMDB
Benzoyl peroxide, usan	HMDB
Benzoyl superoxide	HMDB
Benzoylperoxid	HMDB
Benzoylperoxyde	HMDB
BPO	HMDB
Brevoxyl	HMDB
Cadat bpo	HMDB
Cadet	HMDB
Cadet bpo-70W	HMDB
Cadox	HMDB
Cadox 40E	HMDB
Cadox b	HMDB
Cadox b 40E	HMDB
Cadox b 50P	HMDB
Cadox b 70W	HMDB
Cadox b-CH 50	HMDB
Cadox bpo-w40	HMDB
Cadox BS	HMDB
Cadox bta	HMDB
Cadox BTW-50	HMDB
Chaloxyd BP 50FT	HMDB
Clear by design	HMDB
Clearasil antibacterial acne lotion	HMDB
Clearasil benzoyl peroxide lotion	HMDB
Clearasil BP acne treatment	HMDB
Debroxide	HMDB
Dermoxyl	HMDB
Desanden	HMDB
Desquam e	HMDB
Desquam X	HMDB
Desquam-X	HMDB
Dibenzoylperoxid	HMDB
Dibenzoylperoxyde	HMDB
Diphenylglyoxal peroxide	HMDB
Diphenylglyoxal superoxide	HMDB
Diphenylperoxyanhydride	HMDB
DRY and clear	HMDB
Duresthin 5	HMDB
Eloxyl	HMDB
Epi clear antiseptic lotion	HMDB
Epi-clear	HMDB
Florox	HMDB
Fostex bpo	HMDB
Garox	HMDB
Incidol	HMDB
Loroxide	HMDB
Lucidol	HMDB
Lucidol (peroxide)	HMDB
Lucidol 50P	HMDB
Lucidol 75fp	HMDB
Lucidol b 50	HMDB
Lucidol g 20	HMDB
Lucidol GS	HMDB
Lucidol KL 50	HMDB
Lucidol RM	HMDB
Lucidol-70	HMDB
Lucidol-78	HMDB
Lucilite	HMDB
Lucipal	HMDB
Luperco	HMDB
Luperco a	HMDB
Luperco aa	HMDB
Luperco ac	HMDB
Luperco afr	HMDB
Luperco afr-250	HMDB
Luperco ast	HMDB
Luperox a98	HMDB
Luperox FL	HMDB
Luzidol	HMDB
Mixture OF dibenzoyl peroxide and calcium sulfate	HMDB
Mixture OF dibenzoyl peroxide and calcium sulphate	HMDB
Mytolac	HMDB
Nayper b and bo	HMDB
Nayper bo	HMDB
Nericur	HMDB
Norox BZP-250	HMDB
Norox BZP-C-35	HMDB
Novadeiox	HMDB
Novadelox	HMDB
NSC 675	HMDB
Oxy 5	HMDB
Oxy wash	HMDB
Oxy-10 cover	HMDB
Oxy-5	HMDB
Oxy-L	HMDB
Oxylite	HMDB
Panoxyl	HMDB
Periygel	HMDB
Perossido di benzoile	HMDB
Peroxide, benzoyl	HMDB
Peroxide, dibenzoyl	HMDB
Peroxyde de benzoyle	HMDB
Peroxyderm	HMDB
Peroxydex	HMDB
Persa-gel	HMDB
Persadox	HMDB
Phisoac BP	HMDB
Preoxydex	HMDB
Presadox	HMDB
Quinolor compound	HMDB
Resdan akne	HMDB
Sanoxit	HMDB
Silica hydrogel	HMDB
Stri-dex b.p	HMDB
Stri-dex b.p.	HMDB
Sulfoxyl	HMDB
Superox	HMDB
Superox 744	HMDB
Superoxide, benzoyl	HMDB
Superoxide, diphenylglyoxal	HMDB
Thermaderm	HMDB
Topex	HMDB
Vanoxide	HMDB
Xerac	HMDB
Xerac BP	HMDB
Xerac BP 10	HMDB
Xerac BP 5	HMDB
Dibenzoyl peroxide	HMDB

Chemical Formula

C₁₄H₁₀O₄

Average Molecular Weight

242.2268

Monoisotopic Molecular Weight

242.057908808

IUPAC Name

benzoyl benzenecarboperoxoate

Traditional Name

fostex

CAS Registry Number

94-36-0

SMILES

O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

InChI Key

OMPJBNCRMGITSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl peroxides

Direct Parent

Benzoyl peroxides

Alternative Parents

Substituents

Benzoyl peroxide
Peroxybenzoate
Benzoic acid or derivatives
Benzoyl
Dicarboxylic acid or derivatives
Peroxycarboxylic acid or derivatives
Carboxylic acid salt
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbonyl compound (CHEBI:82405 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032040)

Membrane (HMDB: HMDB0032040)
Cell membrane (HMDB: HMDB0032040)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032040)

Source

Endogenous

Endogenous (HMDB: HMDB0032040)

Plant

Poaceae (HMDB: HMDB0032040)

Animal

Animal (HMDB: HMDB0032040)

Exogenous

Food

Food (HMDB: HMDB0032040)

Cereal and cereal product

Cereals and cereal products (FooDB: FOOD00858)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Anesthetic (HMDB: HMDB0032040)

Antimicrobial agent

Antimicrobial agent (HMDB: HMDB0032040)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	106 - 108 °C	Not Available
Boiling Point	349.75 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0091 mg/mL at 25 °C	Not Available
LogP	3.46	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	2.75	ALOGPS
logP	3.95	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.77 m³·mol⁻¹	ChemAxon
Polarizability	24.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.793	31661259
DarkChem	[M-H]-	155.253	31661259
DeepCCS	[M+H]+	153.128	30932474
DeepCCS	[M-H]-	150.733	30932474
DeepCCS	[M-2H]-	183.721	30932474
DeepCCS	[M+Na]+	159.099	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl peroxide	O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1	2879.2	Standard polar	33892256
Benzoyl peroxide	O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1	1986.9	Standard non polar	33892256
Benzoyl peroxide	O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1	1922.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl peroxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-423d9df6ef4f9ce5a079	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl peroxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl peroxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 10V, Positive-QTOF	splash10-0006-0390000000-50998e66fa2f7bef20e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 20V, Positive-QTOF	splash10-0a4i-0920000000-e7246fd3375ad32b63a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 40V, Positive-QTOF	splash10-0a4i-4900000000-584b69634dd12fe901d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 10V, Negative-QTOF	splash10-0006-0090000000-31279cde2ca79ff16285	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 20V, Negative-QTOF	splash10-0006-0290000000-9bcc1591e9874715a701	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 40V, Negative-QTOF	splash10-0udi-3930000000-ac2e3837cbd47bd6015d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 10V, Positive-QTOF	splash10-0a4l-0980000000-c0b8b681a6b292a33c25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 20V, Positive-QTOF	splash10-0a4i-0900000000-488d41e3a0b2e5a9eb49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 40V, Positive-QTOF	splash10-0a4i-2900000000-2602e3f446e8009ad5fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 10V, Negative-QTOF	splash10-0006-0090000000-871b46014990fc059dac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 20V, Negative-QTOF	splash10-0006-0090000000-c13c84561286f2b25014	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl peroxide 40V, Negative-QTOF	splash10-004i-9000000000-f83e28014dc1944fb49a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09096

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008743

KNApSAcK ID

Not Available

Chemspider ID

6919

KEGG Compound ID

C19346

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzoyl peroxide

METLIN ID

Not Available

PubChem Compound

7187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1097921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Welch SL: Oral toxicity of topical preparations. Vet Clin North Am Small Anim Pract. 2002 Mar;32(2):443-53, vii. [PubMed:12012746 ]
Nacht S, Gans EH, McGinley KJ, Kligman AM: Comparative activity of benzoyl peroxide and hexachlorophene. In vivo studies against propionibacterium acnes in humans. Arch Dermatol. 1983 Jul;119(7):577-9. [PubMed:6222704 ]
Angelini G, Vena GA, Meneghini CL: Allergic contact dermatitis to some medicaments. Contact Dermatitis. 1985 May;12(5):263-9. [PubMed:4028702 ]
Hegemann L, Toso SM, Kitay K, Webster GF: Anti-inflammatory actions of benzoyl peroxide: effects on the generation of reactive oxygen species by leucocytes and the activity of protein kinase C and calmodulin. Br J Dermatol. 1994 May;130(5):569-75. [PubMed:8204465 ]
Dreno B: Topical antibacterial therapy for acne vulgaris. Drugs. 2004;64(21):2389-97. [PubMed:15481998 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Benzoyl peroxide (HMDB0032040)

MOL for HMDB0032040 (Benzoyl peroxide)

3D MOL for HMDB0032040 (Benzoyl peroxide)

3D SDF for HMDB0032040 (Benzoyl peroxide)

3D-SDF for HMDB0032040 (Benzoyl peroxide)

PDB for HMDB0032040 (Benzoyl peroxide)

3D PDB for HMDB0032040 (Benzoyl peroxide)

SMILES for HMDB0032040 (Benzoyl peroxide)

INCHI for HMDB0032040 (Benzoyl peroxide)

Structure for HMDB0032040 (Benzoyl peroxide)

3D Structure for HMDB0032040 (Benzoyl peroxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra