Name
2,3-Dihydroxybenzoic acid
CAS
303-38-8
HMDB ID
Synonyms
2,3-Dihydroxybenzoate
2,3-Dihydroxybenzoic acid
2-Pyrocatechuate
2-Pyrocatechuic acid
3-Hydroxysalicylate
3-Hydroxysalicylic acid
Catecholcarboxylate
Catecholcarboxylic acid
DHBA
DOBK
O-Pyrocatechuate
O-Pyrocatechuic acid
Pyrocatechuate
Pyrocatechuic acid
Molecular formula
C7H6O4
Average molecular weight
154.12
Monoisotopic mass of parent ion
154.0266
Verified Purity
98%
Solubility
N/A
Spectra
Chromatogram
N/A
Find the volume
mg
g/mol
mM
Find the weight
mM
g/mol
mL
Find the concentration
g/mol
mL
mg
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3
Information
Version
5.0
Status
Detected but not Quantified
HMDB Name
2-Pyrocatechuic acid
Structure
SMILES
OC(=O)C1=C(O)C(O)=CC=C1
Description
2-Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma (PMID 16351159), and is normally found with increased levels after consumption of many nutrients and drugs, i.e.: cranberry juice (PMID 14733499), aspirin ingestion. (PMID 3342084) It has been found associated with idiopathic oro-facial pain due to stress (oxidative stress might enhance the production of free radicals); it has been suggested that OH radicals are responsible for the production of many systemic and local tissue injury diseases which may initially manifest as pain syndrome, and 2-Pyrocatechuic acid is a biological marker for the detection and quantification of OH radicals, and patients had significantly increased circulating levels of 2-Pyrocatechuic acid after aspirin ingestion than control subjects. (PMID 7748148).
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
204.00 to 208.00 °C. @ 760.00 mm Hg
The Good Scents Company Information System
Boiling Point
362.00 to 363.00 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
26120.0 mg/L @ 25 °C (est)
The Good Scents Company Information System
LogP
1.20
HANSCH,C ET AL. (1995)
Biological Properties
Cellular Locations
N/A
Biospecimen Locations
Blood
Urine
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Detected and Quantified
0.129 +/- 0.034 uM
Adult (>18 years old)
Not Specified
Normal
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 430
Urine
Detected and Quantified
0.11 +/- 0.08 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Abnormal Concentrations
Spectra
Type
Description
View
Predicted GC-MS
splash10-0zg0-4900000000-44419ba3a3e768caaeee
Predicted GC-MS
splash10-008a-5192000000-86efa4079dcb0a7d6174
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-0a4i-0900000000-68a4f0df325353ecd082
Predicted LC-MS/MS
splash10-0a4r-0900000000-1b11ae0f71a80e056a93
Predicted LC-MS/MS
splash10-0udi-9200000000-f64ac01c6efb684a4f55
Predicted LC-MS/MS
splash10-0zfr-0900000000-cb45151fcc0e74008de3
Predicted LC-MS/MS
splash10-0a4i-0900000000-df3ca8c192f0fcf2b620
Predicted LC-MS/MS
splash10-0a4i-9700000000-e3faafae5f2aad580cdd
Predicted LC-MS/MS
splash10-000i-0900000000-f9afef76ab6c6ac97e51
Predicted LC-MS/MS
splash10-0a4i-5900000000-0ca2af142a25251b2a85
Predicted LC-MS/MS
splash10-0ue9-9100000000-18f4a8eefdb99c1dd8ff
Predicted LC-MS/MS
splash10-0a4i-0900000000-31cc76875b7e828b57e3
Predicted LC-MS/MS
splash10-0a4i-2900000000-2b91af5de3160a31b13d
Predicted LC-MS/MS
splash10-066u-9100000000-1810b7542f18d07d2e10
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available