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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:52 UTC

Update Date

2019-07-23 07:15:02 UTC

HMDB ID

HMDB0060761

Secondary Accession Numbers

HMDB60761

Metabolite Identification

Common Name

4-Chloro-5-sulfamoylanthranilic acid

Description

4-Chloro-5-sulfamoylanthranilic acid is a metabolite of furosemide. Furosemide or frusemide is a loop diuretic used in the treatment of congestive heart failure and edema. It is most commonly marketed by Sanofi-Aventis under the brand name Lasix. It has also been used to prevent Thoroughbred and Standardbred race horses from bleeding through the nose during races. Along with some other diuretics, furosemide is also included on the World Anti-Doping Agency's banned drug list due to its alleged use as a masking agent for other drugs. (Wikipedia)

Structure

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

  Mrv0541 07041311572D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 Cl  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
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060761

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

> <INCHI_KEY>
QQLJBZFXGDHSRU-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN2O4S

> <MOLECULAR_WEIGHT>
250.659

> <EXACT_MASS>
249.981505119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.281935396927484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-chloro-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6619782160000001

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.861740362522244

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.380619301305108

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27289537717366763

> <JCHEM_POLAR_SURFACE_AREA>
123.47999999999999

> <JCHEM_REFRACTIVITY>
54.97730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-chloro-5-sulfamoylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    5                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    2    3    9                                                  
CONECT    6    1    4   15                                                  
CONECT    7    3   11   12                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10   15                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    6   10   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Chloro-5-sulfamoylanthranilate	Generator
4-Chloro-5-sulphamoylanthranilate	Generator
4-Chloro-5-sulphamoylanthranilic acid	Generator
4-Chloro-5-sulfamoylanthranilic acid	MeSH

Chemical Formula

C₇H₇ClN₂O₄S

Average Molecular Weight

250.659

Monoisotopic Molecular Weight

249.981505119

IUPAC Name

2-amino-4-chloro-5-sulfamoylbenzoic acid

Traditional Name

2-amino-4-chloro-5-sulfamoylbenzoic acid

CAS Registry Number

3086-91-7

SMILES

NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

InChI Identifier

InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

InChI Key

QQLJBZFXGDHSRU-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
Aminobenzoic acid
Aminobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Organosulfonic acid amide
Aryl halide
Aryl chloride
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Amine
Hydrocarbon derivative
Organochloride
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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 (HMDB: HMDB0060761)

Organ

Kidney (HMDB: HMDB0060761)
Liver (HMDB: HMDB0060761)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060761)

Cellular substructure

Cytoplasm (HMDB: HMDB0060761)

Source

Endogenous

Endogenous (HMDB: HMDB0060761)

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
Water Solubility	2.99 g/L	ALOGPS
logP	0.92	ALOGPS
logP	0.66	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.98 m³·mol⁻¹	ChemAxon
Polarizability	21.28 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
DeepCCS	[M+H]+	148.763	30932474
DeepCCS	[M-H]-	146.405	30932474
DeepCCS	[M-2H]-	180.049	30932474
DeepCCS	[M+Na]+	154.993	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Chloro-5-sulfamoylanthranilic acid	NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O	3729.2	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid	NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O	2100.4	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid	NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O	2583.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N	2425.2	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O	2553.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2494.8	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl	2436.2	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl	2434.9	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl	3235.3	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C	2575.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C	2531.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C	3563.5	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O	2552.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O	2492.0	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O	3066.9	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C	2475.7	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C	2579.7	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C	3756.3	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2437.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2476.4	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	3469.4	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2512.7	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2591.6	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2827.2	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N	2407.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N	2608.2	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N	3150.2	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2487.1	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2659.3	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3379.5	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2438.8	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2672.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2898.3	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O	2505.5	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O	2653.3	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O	2971.7	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2433.4	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2777.5	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2727.5	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2502.2	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2767.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C	2831.7	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O)[Si](C)(C)C	2496.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O)[Si](C)(C)C	2844.7	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O)[Si](C)(C)C	2866.6	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2521.7	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2949.4	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2768.6	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N	2715.0	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O	2839.2	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2767.5	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl	2936.6	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl	2945.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl	3265.7	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3024.7	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3011.8	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3576.1	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3081.1	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3004.7	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3137.0	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	2965.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	3058.7	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	3661.8	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2964.4	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	2969.8	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl	3376.2	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3210.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3361.6	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3078.3	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N	3146.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N	3356.4	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N	3267.0	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.0	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3381.5	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.1	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3174.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3444.3	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3087.9	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3262.1	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3416.7	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O	3155.6	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3332.4	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3781.0	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3059.0	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3402.9	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3755.0	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O[Si](C)(C)C(C)(C)C	3137.7	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	3404.0	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	3843.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)O)[Si](C)(C)C(C)(C)C	3124.6	Standard polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3588.3	Semi standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4149.1	Standard non polar	33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-008i-7490000000-1a779a3f354541e00a68	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9082000000-ccec78c642d3aeb208d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 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 - 4-Chloro-5-sulfamoylanthranilic acid 10V, Positive-QTOF	splash10-0udi-0090000000-ee873faaac0c90b02940	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Positive-QTOF	splash10-0f89-0190000000-9b12968207cf9f5960eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Positive-QTOF	splash10-0udi-0930000000-c31bbd07e376696a52e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Negative-QTOF	splash10-0udj-0090000000-fc900887e1e73eff1bd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Negative-QTOF	splash10-0udi-0290000000-1f90643316c8b10d1dd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Negative-QTOF	splash10-004i-9230000000-beb365abda36ac404bc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Positive-QTOF	splash10-0udi-0090000000-fd74c85194a7c6e01607	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Positive-QTOF	splash10-0ue9-0090000000-94fad2e18843e4a6d04f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Positive-QTOF	splash10-0udi-5940000000-21baa871ed56572845f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Negative-QTOF	splash10-0f6t-0090000000-521374c0f9f77303db45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Negative-QTOF	splash10-0udj-2090000000-a91534b85c846fcdf86d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Negative-QTOF	splash10-0fc3-8970000000-5fa114b622def971ba5f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76523

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

Not Available

Showing metabocard for 4-Chloro-5-sulfamoylanthranilic acid (HMDB0060761)

MOL for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

3D MOL for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

3D SDF for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

3D-SDF for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

PDB for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

3D PDB for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

SMILES for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

INCHI for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

Structure for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

3D Structure for HMDB0060761 (4-Chloro-5-sulfamoylanthranilic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra