Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:57:52 UTC
Update Date2019-07-23 07:15:02 UTC
HMDB IDHMDB0060761
Secondary Accession Numbers
  • HMDB60761
Metabolite Identification
Common Name4-Chloro-5-sulfamoylanthranilic acid
Description4-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
Data?1563866102
Synonyms
ValueSource
4-Chloro-5-sulfamoylanthranilateGenerator
4-Chloro-5-sulphamoylanthranilateGenerator
4-Chloro-5-sulphamoylanthranilic acidGenerator
4-Chloro-5-sulfamoylanthranilic acidMeSH
Chemical FormulaC7H7ClN2O4S
Average Molecular Weight250.659
Monoisotopic Molecular Weight249.981505119
IUPAC Name2-amino-4-chloro-5-sulfamoylbenzoic acid
Traditional Name2-amino-4-chloro-5-sulfamoylbenzoic acid
CAS Registry Number3086-91-7
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 KeyQQLJBZFXGDHSRU-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.99 g/LALOGPS
logP0.92ALOGPS
logP0.66ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)-0.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.98 m³·mol⁻¹ChemAxon
Polarizability21.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.76330932474
DeepCCS[M-H]-146.40530932474
DeepCCS[M-2H]-180.04930932474
DeepCCS[M+Na]+154.99330932474
AllCCS[M+H]+151.432859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+154.932859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Chloro-5-sulfamoylanthranilic acidNC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O3729.2Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acidNC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O2100.4Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acidNC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O2583.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N2425.2Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O2553.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,1TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2494.8Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl2436.2Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl2434.9Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C)=C(N)C=C1Cl3235.3Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C2575.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C2531.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C3563.5Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O2552.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O2492.0Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O3066.9Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C2475.7Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C2579.7Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C3756.3Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2437.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2476.4Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TMS,isomer #5C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl3469.4Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C2512.7Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C2591.6Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1C(=O)O[Si](C)(C)C2827.2Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N2407.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N2608.2Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1N3150.2Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C2487.1Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C2659.3Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C3379.5Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl2438.8Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl2672.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #4C[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl2898.3Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O2505.5Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O2653.3Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TMS,isomer #5C[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)O2971.7Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1C[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=C1Cl2433.4Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1C[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=C1Cl2777.5Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #1C[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=C1Cl2727.5Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2C[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)C2502.2Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2C[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)C2767.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #2C[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)C2831.7Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3C[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)C2496.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3C[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)C2844.7Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TMS,isomer #3C[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)C2866.6Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1C[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)C2521.7Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1C[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)C2949.4Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TMS,isomer #1C[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)C2768.6Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(N)(=O)=O)=C(Cl)C=C1N2715.0Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O2839.2Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2767.5Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl2936.6Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl2945.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(N)C=C1Cl3265.7Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C3024.7Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C3011.8Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O[Si](C)(C)C(C)(C)C3576.1Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O3081.1Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O3004.7Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)O3137.0Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C2965.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C3058.7Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(S(N)(=O)=O)C=C1C(=O)O)[Si](C)(C)C(C)(C)C3661.8Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2964.4Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl2969.8Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C(=O)O)=C(N)C=C1Cl3376.2Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1CC(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)C3210.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1CC(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)C3361.6Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #1CC(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)C3078.3Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2CC(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=C1N3146.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2CC(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=C1N3356.4Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #2CC(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=C1N3267.0Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3CC(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)C3170.0Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3CC(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)C3381.5Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #3CC(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)C3460.1Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4CC(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=C1Cl3174.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4CC(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=C1Cl3444.3Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #4CC(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=C1Cl3087.9Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5CC(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)O3262.1Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5CC(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)O3416.7Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,3TBDMS,isomer #5CC(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)O3155.6Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1CC(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=C1Cl3332.4Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1CC(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=C1Cl3781.0Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #1CC(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=C1Cl3059.0Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2CC(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)C3402.9Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2CC(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)C3755.0Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #2CC(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)C3137.7Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3CC(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)C3404.0Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3CC(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)C3843.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,4TBDMS,isomer #3CC(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)C3124.6Standard polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1CC(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)C3588.3Semi standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1CC(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)C4149.1Standard non polar33892256
4-Chloro-5-sulfamoylanthranilic acid,5TBDMS,isomer #1CC(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)C3131.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-008i-7490000000-1a779a3f354541e00a682017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9082000000-ccec78c642d3aeb208d32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Positive-QTOFsplash10-0udi-0090000000-ee873faaac0c90b029402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Positive-QTOFsplash10-0f89-0190000000-9b12968207cf9f5960eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Positive-QTOFsplash10-0udi-0930000000-c31bbd07e376696a52e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Negative-QTOFsplash10-0udj-0090000000-fc900887e1e73eff1bd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Negative-QTOFsplash10-0udi-0290000000-1f90643316c8b10d1dd52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Negative-QTOFsplash10-004i-9230000000-beb365abda36ac404bc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Positive-QTOFsplash10-0udi-0090000000-fd74c85194a7c6e016072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Positive-QTOFsplash10-0ue9-0090000000-94fad2e18843e4a6d04f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Positive-QTOFsplash10-0udi-5940000000-21baa871ed56572845f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 10V, Negative-QTOFsplash10-0f6t-0090000000-521374c0f9f77303db452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 20V, Negative-QTOFsplash10-0udj-2090000000-a91534b85c846fcdf86d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-5-sulfamoylanthranilic acid 40V, Negative-QTOFsplash10-0fc3-8970000000-5fa114b622def971ba5f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76523
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available