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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014772

Secondary Accession Numbers

HMDB14772

Metabolite Identification

Common Name

Sulfacetamide

Description

Sulfacetamide is only found in individuals that have used or taken this drug. It is an anti-infective agent that is used topically to treat skin infections and orally for urinary tract infections. [PubChem]Sulfacetamide is a competitive inhibitor of bacterial para-aminobenzoic acid (PABA), an essential component for bacterial growth (according to the Woods-Fildes theory). The inhibited reaction is necessary in these organisms for the synthesis of folic acid.

Structure

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

634
  Mrv0541 02231214502D          

 14 14  0  0  0  0            999 V2000
    2.4751    0.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014772

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
SKIVFJLNDNKQPD-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O3S

> <MOLECULAR_WEIGHT>
214.242

> <EXACT_MASS>
214.041212886

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.491204809580424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)acetamide

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.2610410626666669

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.299983698566216

> <JCHEM_PKA_STRONGEST_BASIC>
2.1375402711797

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
52.482200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 634                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.620   1.394   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       3.080   1.394   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.160   1.394   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.288   2.934   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.620   2.934   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.620  -4.766   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.620  -0.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -0.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -0.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -3.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286  -2.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954  -2.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   3.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954   5.244   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    7                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   13                                                            
CONECT    5    1   13                                                       
CONECT    6   10                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12    9   10                                                       
CONECT   13    4    5   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetosulfamine	ChEBI
N'-acetylsulfanilamide	ChEBI
N-((p-Aminophenyl)sulfonyl)acetamide	ChEBI
N-(p-Aminobenzenesulfonyl)acetamide	ChEBI
N-[(p-Aminophenyl)sulfonyl]acetamide	ChEBI
N-Acetyl-4-aminobenzenesulfonamide	ChEBI
N-Acetylsulfanilamide	ChEBI
N-Sulfanilylacetamide	ChEBI
N-Sulphanilylacetamide	ChEBI
N(1)-Acetyl-4-aminophenylsulfonamide	ChEBI
N(1)-Acetylsulfanilamide	ChEBI
p-Aminobenzenesulfonacetamide	ChEBI
p-Aminobenzenesulfonoacetamide	ChEBI
Sulfacetamida	ChEBI
Sulfacetamidum	ChEBI
Sulfanilazetamid	ChEBI
Sulphacetamide	ChEBI
Sulphacetamidum	ChEBI
Acetosulphamine	Generator
N'-acetylsulphanilamide	Generator
N-((p-Aminophenyl)sulphonyl)acetamide	Generator
N-(p-Aminobenzenesulphonyl)acetamide	Generator
N-[(p-Aminophenyl)sulphonyl]acetamide	Generator
N-Acetyl-4-aminobenzenesulphonamide	Generator
N-Acetylsulphanilamide	Generator
N(1)-Acetyl-4-aminophenylsulphonamide	Generator
N(1)-Acetylsulphanilamide	Generator
p-Aminobenzenesulphonacetamide	Generator
p-Aminobenzenesulphonoacetamide	Generator
Sulphacetamida	Generator
Sulphanilazetamid	Generator
AK-sulf	HMDB
Ceta sulfa	HMDB
Monosodium salt, sulfacetamide	HMDB
Sodium, sulfacetamide	HMDB
Sulf-10	HMDB
Sulfacetamida, colircusi	HMDB
Sulfacetamide sodium	HMDB
Sulfacetamide, monosodium salt, anhydrous	HMDB
Sulfacyl	HMDB
Sulfair	HMDB
Acetopt	HMDB
Albucid	HMDB
Belph 10	HMDB
Bleph	HMDB
Sodium sulamyd	HMDB
Sulf 10	HMDB
Sulfacetam, coliriocilina	HMDB
Acetylsulfanilamide	HMDB
Antébor	HMDB
Coliriocilina sulfacetam	HMDB
AK sulf	HMDB
Belph-10	HMDB
Cetamide	HMDB
Colircusi sulfacetamida	HMDB
Isopto cetamide	HMDB
Sulamyd, sodium	HMDB
Sulfacetamide monosodium salt	HMDB
Sulfacil	HMDB

Chemical Formula

C₈H₁₀N₂O₃S

Average Molecular Weight

214.242

Monoisotopic Molecular Weight

214.041212886

IUPAC Name

N-(4-aminobenzenesulfonyl)acetamide

Traditional Name

sulfacetamide

CAS Registry Number

144-80-9

SMILES

CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

InChI Key

SKIVFJLNDNKQPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Acetamide
Aminosulfonyl compound
Amino acid or derivatives
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:63845 )
sulfonamide (CHEBI:63845 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.21 g/L	Not Available
LogP	-0.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	146.916	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000814

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.21 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.26	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.48 m³·mol⁻¹	ChemAxon
Polarizability	20.49 Å³	ChemAxon
Number of Rings	1	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]+	150.419	31661259
DarkChem	[M-H]-	147.031	31661259
DeepCCS	[M+H]+	145.392	30932474
DeepCCS	[M-H]-	142.996	30932474
DeepCCS	[M-2H]-	176.164	30932474
DeepCCS	[M+Na]+	151.304	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfacetamide	CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	3663.7	Standard polar	33892256
Sulfacetamide	CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	2073.8	Standard non polar	33892256
Sulfacetamide	CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	2181.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfacetamide,1TMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2354.3	Semi standard non polar	33892256
Sulfacetamide,1TMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2220.2	Standard non polar	33892256
Sulfacetamide,1TMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2872.9	Standard polar	33892256
Sulfacetamide,1TMS,isomer #2	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2118.7	Semi standard non polar	33892256
Sulfacetamide,1TMS,isomer #2	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2094.6	Standard non polar	33892256
Sulfacetamide,1TMS,isomer #2	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3190.2	Standard polar	33892256
Sulfacetamide,2TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2236.4	Semi standard non polar	33892256
Sulfacetamide,2TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2259.3	Standard non polar	33892256
Sulfacetamide,2TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2672.7	Standard polar	33892256
Sulfacetamide,2TMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2242.2	Semi standard non polar	33892256
Sulfacetamide,2TMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2338.2	Standard non polar	33892256
Sulfacetamide,2TMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2698.3	Standard polar	33892256
Sulfacetamide,3TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2165.0	Semi standard non polar	33892256
Sulfacetamide,3TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2411.0	Standard non polar	33892256
Sulfacetamide,3TMS,isomer #1	CC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2563.8	Standard polar	33892256
Sulfacetamide,1TBDMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2597.5	Semi standard non polar	33892256
Sulfacetamide,1TBDMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2450.9	Standard non polar	33892256
Sulfacetamide,1TBDMS,isomer #1	CC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2923.8	Standard polar	33892256
Sulfacetamide,1TBDMS,isomer #2	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2391.6	Semi standard non polar	33892256
Sulfacetamide,1TBDMS,isomer #2	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2329.9	Standard non polar	33892256
Sulfacetamide,1TBDMS,isomer #2	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3173.9	Standard polar	33892256
Sulfacetamide,2TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2788.4	Semi standard non polar	33892256
Sulfacetamide,2TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2732.1	Standard non polar	33892256
Sulfacetamide,2TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2802.5	Standard polar	33892256
Sulfacetamide,2TBDMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2771.3	Semi standard non polar	33892256
Sulfacetamide,2TBDMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2806.4	Standard non polar	33892256
Sulfacetamide,2TBDMS,isomer #2	CC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2772.1	Standard polar	33892256
Sulfacetamide,3TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2963.0	Semi standard non polar	33892256
Sulfacetamide,3TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3132.8	Standard non polar	33892256
Sulfacetamide,3TBDMS,isomer #1	CC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2776.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9810000000-3ed7ef5d2301b3bc79b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacetamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 90V, Negative-QTOF	splash10-004i-0900000000-e5b859bd275f0249f49b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 45V, Negative-QTOF	splash10-004i-1900000000-bcd794de99dec3d4cd4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 30V, Negative-QTOF	splash10-004i-1900000000-dc03b60aac28b7eaf711	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 75V, Negative-QTOF	splash10-004i-0900000000-bbee625a2449684059ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 60V, Negative-QTOF	splash10-004i-0900000000-05ff1f753704f2513572	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 15V, Negative-QTOF	splash10-004i-2900000000-308e3144b1be4d33d976	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 90V, Positive-QTOF	splash10-02di-9100000000-4a8ff5ef6ebcc14cd255	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 75V, Positive-QTOF	splash10-004i-9200000000-4cc7df804333c91fa3f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 15V, Positive-QTOF	splash10-0a4i-1900000000-b63a6ce5ca1fab8859c4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 30V, Positive-QTOF	splash10-0a4i-3900000000-99d02203a7ffbd4085c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 60V, Positive-QTOF	splash10-004i-9300000000-2fbaf60f75bc6ea9869d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfacetamide 45V, Positive-QTOF	splash10-056r-9500000000-c80d95695c21e4bb506e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 10V, Positive-QTOF	splash10-014i-0590000000-b5664e637cd01d75aa3a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 20V, Positive-QTOF	splash10-05mk-2920000000-7391f4416c0887f99197	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 40V, Positive-QTOF	splash10-00kf-9200000000-bc9a1ce621f8dc3dfb2d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 10V, Negative-QTOF	splash10-03di-0190000000-35993b29960b01b1cce3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 20V, Negative-QTOF	splash10-0229-1950000000-6034a93912c159eaa0bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 40V, Negative-QTOF	splash10-0006-9200000000-f0d12405f0b5fc85b36c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 10V, Positive-QTOF	splash10-0a4i-0900000000-afdb935daec0bfdc7de6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 20V, Positive-QTOF	splash10-0006-9000000000-39a4eab401ea01d03e3b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 40V, Positive-QTOF	splash10-014l-9000000000-12dd58539d3995bd275c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 10V, Negative-QTOF	splash10-03di-0290000000-58a06de4ad28117dbf13	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 20V, Negative-QTOF	splash10-03k9-1890000000-f99a02caa8c0b1c3cd2e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacetamide 40V, Negative-QTOF	splash10-0006-9300000000-e4b5ebbe07e4cdf21bc3	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00634	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00634	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00634

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfacetamide

METLIN ID

Not Available

PubChem Compound

5320

PDB ID

Not Available

ChEBI ID

63845

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Roth HW, Leimbeck R, Sonnenschein B, Anger CB, Weber S: [The effective antibacterial spectrum of sulfacetamide]. Klin Monbl Augenheilkd. 1992 Mar;200(3):182-6. [PubMed:1578876 ]
Del Rosso JQ: Evaluating the role of topical therapies in the management of rosacea: focus on combination sodium sulfacetamide and sulfur formulations. Cutis. 2004 Jan;73(1 Suppl):29-33. [PubMed:14959943 ]
Hull CA, Johnson SM: A double-blind comparative study of sodium sulfacetamide lotion 10% versus selenium sulfide lotion 2.5% in the treatment of pityriasis (tinea) versicolor. Cutis. 2004 Jun;73(6):425-9. [PubMed:15224788 ]

Showing metabocard for Sulfacetamide (HMDB0014772)

MOL for HMDB0014772 (Sulfacetamide)

3D MOL for HMDB0014772 (Sulfacetamide)

3D SDF for HMDB0014772 (Sulfacetamide)

3D-SDF for HMDB0014772 (Sulfacetamide)

PDB for HMDB0014772 (Sulfacetamide)

3D PDB for HMDB0014772 (Sulfacetamide)

SMILES for HMDB0014772 (Sulfacetamide)

INCHI for HMDB0014772 (Sulfacetamide)

Structure for HMDB0014772 (Sulfacetamide)

3D Structure for HMDB0014772 (Sulfacetamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra