Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-08-27 18:44:19 UTC |
---|
Update Date | 2021-08-27 18:44:19 UTC |
---|
HMDB ID | HMDB0242164 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 3,5-Dichloro-2,6-dihydroxybenzoic acid |
---|
Description | 3,5-Dichloro-2,6-dihydroxybenzoic acid belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring. Based on a literature review very few articles have been published on 3,5-Dichloro-2,6-dihydroxybenzoic acid. |
---|
Structure | OC(=O)C1=C(O)C(Cl)=CC(Cl)=C1O InChI=1S/C7H4Cl2O4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13) |
---|
Synonyms | Value | Source |
---|
3,5-Dichloro-2,6-dihydroxybenzoate | Generator |
|
---|
Chemical Formula | C7H4Cl2O4 |
---|
Average Molecular Weight | 223.01 |
---|
Monoisotopic Molecular Weight | 221.948664 |
---|
IUPAC Name | 3,5-dichloro-2,6-dihydroxybenzoic acid |
---|
Traditional Name | 3,5-dichloro-2,6-dihydroxybenzoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC(=O)C1=C(O)C(Cl)=CC(Cl)=C1O |
---|
InChI Identifier | InChI=1S/C7H4Cl2O4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13) |
---|
InChI Key | KLXACYSQYFWVLM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Dichlorobenzoic acids |
---|
Alternative Parents | |
---|
Substituents | - 3,5-dichlorobenzoic acid
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Salicylic acid
- Halobenzoic acid
- 3-halobenzoic acid
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Benzoyl
- 1,3-dichlorobenzene
- 4-halophenol
- 2-halophenol
- 2-chlorophenol
- 4-chlorophenol
- Resorcinol
- Halobenzene
- Phenol
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Vinylogous acid
- Carboxylic acid derivative
- Carboxylic acid
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | Not Available |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M+H]+ | 140.554 | 30932474 | DeepCCS | [M-H]- | 138.159 | 30932474 | DeepCCS | [M-2H]- | 173.195 | 30932474 | DeepCCS | [M+Na]+ | 147.852 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-2690000000-165928798eec1d5be7d4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 10V, Positive-QTOF | splash10-0uk9-0090000000-2c5175d7e5b261857b23 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 20V, Positive-QTOF | splash10-0udi-0090000000-6a8db060f39631678a83 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 40V, Positive-QTOF | splash10-0a4i-3920000000-41e2a87b759820f27f7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 10V, Negative-QTOF | splash10-004i-0910000000-f80e6977cdae6891e691 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 20V, Negative-QTOF | splash10-004i-0900000000-0aae30f1abe5bd058ad9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dichloro-2,6-dihydroxybenzoic acid 40V, Negative-QTOF | splash10-00nf-9300000000-c17acb2b1da1ac199d53 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|