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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:33 UTC

Update Date

2021-09-26 23:15:33 UTC

HMDB ID

HMDB0258571

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfacarbamide

Description

N-(4-aminobenzenesulfonyl)carbamimidic acid 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. Based on a literature review very few articles have been published on N-(4-aminobenzenesulfonyl)carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfacarbamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfacarbamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1572004221605202D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258571

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)

> <INCHI_KEY>
WVAKABMNNSMCDK-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O3S

> <MOLECULAR_WEIGHT>
215.23

> <EXACT_MASS>
215.036462336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51263074268534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)carbamimidic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.6138068843073351

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.74507832354967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6026756897004715

> <JCHEM_PKA_STRONGEST_BASIC>
2.814917038233339

> <JCHEM_POLAR_SURFACE_AREA>
116.27000000000001

> <JCHEM_REFRACTIVITY>
62.0955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobenzenesulfonyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    8                                                  
CONECT    6    3    4   14                                                  
CONECT    7    9   10   11                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    7   14                                                       
CONECT   11    7                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14    6   10   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Aminobenzenesulfonyl)carbamimidate	Generator
N-(4-Aminobenzenesulphonyl)carbamimidate	Generator
N-(4-Aminobenzenesulphonyl)carbamimidic acid	Generator
Sulphaurea	ChEMBL
Sulfaurea	Generator
Sulphacarbamide	Generator
Sulfanilylurea	MeSH
Urosulfan	MeSH

Chemical Formula

C₇H₉N₃O₃S

Average Molecular Weight

215.23

Monoisotopic Molecular Weight

215.036462336

IUPAC Name

N-(4-aminobenzenesulfonyl)carbamimidic acid

Traditional Name

N-(4-aminobenzenesulfonyl)carbamimidic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N

InChI Identifier

InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)

InChI Key

WVAKABMNNSMCDK-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
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.33	ALOGPS
logP	-0.61	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.1 m³·mol⁻¹	ChemAxon
Polarizability	19.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	146.226	30932474
DeepCCS	[M-H]-	143.831	30932474
DeepCCS	[M-2H]-	177.989	30932474
DeepCCS	[M+Na]+	152.55	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	141.3	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfacarbamide	NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N	4023.7	Standard polar	33892256
Sulfacarbamide	NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N	2205.8	Standard non polar	33892256
Sulfacarbamide	NC1=CC=C(C=C1)S(=O)(=O)NC(O)=N	2478.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfacarbamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C1	2611.4	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C1	2340.6	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C)C=C1	3477.2	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #2	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	2428.7	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #2	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	2203.2	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #2	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C	3651.1	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #3	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2394.7	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #3	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2327.2	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #3	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3704.6	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C	2586.7	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C	2401.2	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C	3437.8	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1	2551.7	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1	2335.2	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1	3322.5	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2567.6	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2368.8	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3330.3	Standard polar	33892256
Sulfacarbamide,2TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2416.1	Semi standard non polar	33892256
Sulfacarbamide,2TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2287.9	Standard non polar	33892256
Sulfacarbamide,2TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3483.3	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #1	C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2493.8	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #1	C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2417.5	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #1	C[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3269.0	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2507.3	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2444.9	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3254.4	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #3	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2517.3	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #3	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2331.5	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #3	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	3192.6	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #4	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2332.1	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #4	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2415.4	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #4	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3299.2	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	2513.6	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	2472.3	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	3157.5	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2523.7	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2464.8	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #6	C[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3153.2	Standard polar	33892256
Sulfacarbamide,3TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2503.5	Semi standard non polar	33892256
Sulfacarbamide,3TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2428.5	Standard non polar	33892256
Sulfacarbamide,3TMS,isomer #7	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3110.2	Standard polar	33892256
Sulfacarbamide,4TMS,isomer #1	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2424.4	Semi standard non polar	33892256
Sulfacarbamide,4TMS,isomer #1	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2424.6	Standard non polar	33892256
Sulfacarbamide,4TMS,isomer #1	C[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	3009.6	Standard polar	33892256
Sulfacarbamide,4TMS,isomer #2	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2445.1	Semi standard non polar	33892256
Sulfacarbamide,4TMS,isomer #2	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2584.4	Standard non polar	33892256
Sulfacarbamide,4TMS,isomer #2	C[Si](C)(C)OC(=N)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3118.0	Standard polar	33892256
Sulfacarbamide,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2420.2	Semi standard non polar	33892256
Sulfacarbamide,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2517.0	Standard non polar	33892256
Sulfacarbamide,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2865.3	Standard polar	33892256
Sulfacarbamide,4TMS,isomer #4	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2464.2	Semi standard non polar	33892256
Sulfacarbamide,4TMS,isomer #4	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2573.7	Standard non polar	33892256
Sulfacarbamide,4TMS,isomer #4	C[Si](C)(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3031.3	Standard polar	33892256
Sulfacarbamide,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2400.9	Semi standard non polar	33892256
Sulfacarbamide,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2657.2	Standard non polar	33892256
Sulfacarbamide,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2741.9	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C1	3132.7	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C1	2798.0	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC(=N)O[Si](C)(C)C(C)(C)C)C=C1	3469.9	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C	2912.9	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C	2647.6	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N)C=C1)O[Si](C)(C)C(C)(C)C	3560.9	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2907.7	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2788.6	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3644.4	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C	3079.1	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C	2836.5	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC(=N)O)C=C1)[Si](C)(C)C(C)(C)C	3366.1	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1	3122.1	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1	2800.8	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1	3342.8	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3087.3	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2796.1	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3324.4	Standard polar	33892256
Sulfacarbamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2888.4	Semi standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2743.0	Standard non polar	33892256
Sulfacarbamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3476.8	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3235.4	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3069.7	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3339.8	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3270.0	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3138.8	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3370.0	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3250.2	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2989.0	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3250.9	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3052.6	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3110.3	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3342.7	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3240.1	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3157.1	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C(=N)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3276.1	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3230.2	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3108.6	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3256.0	Standard polar	33892256
Sulfacarbamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(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	3270.1	Semi standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(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	3114.2	Standard non polar	33892256
Sulfacarbamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(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	3293.8	Standard polar	33892256
Sulfacarbamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3376.9	Semi standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3277.4	Standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3170.1	Standard polar	33892256
Sulfacarbamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)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	3399.2	Semi standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)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	3473.3	Standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)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	3289.1	Standard polar	33892256
Sulfacarbamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3396.3	Semi standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3421.7	Standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3140.7	Standard polar	33892256
Sulfacarbamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(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	3386.9	Semi standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(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	3476.2	Standard non polar	33892256
Sulfacarbamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(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	3278.0	Standard polar	33892256
Sulfacarbamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)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	3555.8	Semi standard non polar	33892256
Sulfacarbamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)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	3765.9	Standard non polar	33892256
Sulfacarbamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)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	3068.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9510000000-c7efff0de8bf85e7f873	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfacarbamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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 - Sulfacarbamide 10V, Positive-QTOF	splash10-00xr-0940000000-2bd08e0f4e68dab1f8cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacarbamide 20V, Positive-QTOF	splash10-05fu-4900000000-3693fbf7f1bcc46d2379	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacarbamide 40V, Positive-QTOF	splash10-00mo-9200000000-a750ca07120c098c6828	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacarbamide 10V, Negative-QTOF	splash10-03k9-1970000000-f133a78f2b14dcc8802e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacarbamide 20V, Negative-QTOF	splash10-00di-2900000000-01981fab5649908546f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfacarbamide 40V, Negative-QTOF	splash10-004i-9100000000-afec63d94206ee219bf0	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sulfacarbamide (HMDB0258571)

MOL for HMDB0258571 (Sulfacarbamide)

3D MOL for HMDB0258571 (Sulfacarbamide)

3D SDF for HMDB0258571 (Sulfacarbamide)

3D-SDF for HMDB0258571 (Sulfacarbamide)

PDB for HMDB0258571 (Sulfacarbamide)

3D PDB for HMDB0258571 (Sulfacarbamide)

SMILES for HMDB0258571 (Sulfacarbamide)

INCHI for HMDB0258571 (Sulfacarbamide)

Structure for HMDB0258571 (Sulfacarbamide)

3D Structure for HMDB0258571 (Sulfacarbamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra