Basic information
- CAS
145-73-3- Standard SMILES
O=C(O)C1C2CCC(O2)C1C(=O)O- InChIKey
GXEKYRXVRROBEV-UHFFFAOYSA-N- Molecular formula
- C8H10O5
- Average molar mass
- 186.16 g/mol
- Monoisotopic mass
- 186.05282342
Names & identifiers
- Preferred name
- 3,6-endo-Oxohexahydrophthalic acid
- IUPAC
- 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
- English name
- ENDOTHAL
- Molecular formula
- C8H10O5
- Molecular weight
- 186.16
Names & synonyms
Hydrothal-47Hydrothal-1913,6-endo-Oxohexahydrophthalic acidRCRA waste number P0883,6-endo-Oxyphthalic acid hexahydro-NSC23777128874-46-6CAS-145-73-3Niagrathal7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (1R,2S,3R,4S)-rel-1, 3,6-endo-epoxy-Phthalic acid,6-endo-oxy-
Show more names
ENDOTHALLHydoutENDOTHALAquotholEmdothalAquatholHydrotholHydrothalACCELERATE
CHEMBL8080Lopac0_000542SCHEMBL55158BMK1-H11, hexahydro-3,6-endo-oxy-orb1305079SCHEMBL20702277WLN: T55 A AOTJ CVQ DVQ
Database identifiers
- CAS
145-73-3、28874-46-6- PubChem CID
- 3225
- DTXSID
DTXSID7024081- ChEMBL
CHEMBL8080- Nikkaji
- J5.834C
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
Kovats Retention Index1479.1
Collision Cross Section135.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7024081]；140.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7024081]
Physicochemical properties
- Melting point
- 179 · 179-180℃
- Boiling point
- 447.8 · 447.8±40.0 °C(Predicted)
- Density
- 1.431 g/cm3 · 1.431 g/cm3
- storage temp.
- 2 C · +2C to +8C
- solubility
- 15 mg/ml,DMSO: · DMF: 15 mg/ml,DMSO: 15 mg/ml,Ethanol: 15 mg/ml,PBS (pH 7.2): 0.2 mg/ml
- form
- White solid
- pka
- 3.62 · 3.62±0.40(Predicted)
- color
- White to off-white
- Water Solubility
- Soluble in water (>25 mg/ml), methanol, acetone, and DMSO. Insoluble in benzene.
Safety & regulation
Safety data
- wgk
- 1
- rtecs
- RN7875000
- ridadr
- UN 2811 6.1/PG 2
- Toxicity
- LD50 in adult male, female rats (mg/kg): 57, 46 orally (Gaines, Linder)
- risk_code
- 21-25-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(a)
- packing_group
- II
- Hazard statements
- H301-H312-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P310a-P305+P351+P338-P405-P501a
- Hazardous Substances Data
- 145-73-3(Hazardous Substances Data)
Chemistry & industry
Applications
DescriptionEndothal is a selective, contact herbicide. It is highly soluble in water and semi-volatile. Based on its chemical properties it is not expected to leach to groundwater. It is generally non-persistent in soils. Endothal is highly toxic to mammals but is not expected to bioaccumulate. It is a recognised irritant. It is moderately toxic to fish and aquatic organisms but is less toxic to birds.
UsesDefoliant, herbicide.
UsesEndothall is used as an inhibitor of PP2A phosphatase activity. It is also used as a defoliant. It is used as a cell adhesion inhibitor.
UsesPreemergence and postemergence herbicide for control of broad-leaved weeds and annual grass in vegetable crops. The disodium and dipotassium salts are used as defoliants and herbicides.
General DescriptionThe monohydrate is in the form of colorless crystals. Non corrosive. Used as a selective herbicide.
Suppliers70 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
桂林莱科生物科技有限公司18978670903 18107731009 · [email protected]
Related reactions
1 records
Compound notes
Loading…