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Substance Name: Protocatechualdehyde
RN: 139-85-5
UNII: 4PVP2HCH4T
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Note
- Found in wheat grains, wheat seedlings, & other plants.
Classification Codes
- Anticoagulants
- Hematologic Agents
Molecular Formula
- C7-H6-O3
Molecular Weight
- 138.1214
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Protocatechualdehyde
Synonyms
- 3,4-Dihydroxybenzaldehyde
- 3,4-Dihydroxybenzenecarbonal
- 4-Formyl-1,2-dihydroxybenzene
- Benzaldehyde, 3,4-dihydroxy-
- EINECS 205-377-7
- NSC 22961
- Protocatechuic aldehyde
- Rancinamycin IV
- UNII-4PVP2HCH4T
Systematic Names
- 3,4-Dihydroxybenzaldehyde
- Benzaldehyde, 3,4-dihydroxy-
- Benzaldehyde, 3,4-dihydroxy- (9CI)
- Protocatechualdehyde
Registry Numbers
CAS Registry Number
- 139-85-5
FDA UNII
- 4PVP2HCH4T
System Generated Number
- 0000139855
Structure Descriptors
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10HInChIKey
IBGBGRVKPALMCQ-UHFFFAOYSA-NSmiles
Oc1ccc(C=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 205mg/kg (205mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Annales Pharmaceutiques Francaises. Vol. 15, Pg. 461, 1957. |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07875, |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 153 dec | deg C | EXP | |
| log P (octanol-water) | 1.09 | (none) | EXP | |
| Water Solubility | 6310 | mg/L | 25 | EXP |
| Vapor Pressure | 1.16E-04 | mm Hg | 25 | EST |
| Henry's Law Constant | 1.45E-13 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 2.88E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.