Basic information
- CAS
229472-51-9- Standard SMILES
O=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O- InChIKey
SGRJLTOOQLQDRH-UHFFFAOYSA-N- Molecular formula
- C12H19O10P
- Average molar mass
- 354.25 g/mol
- Monoisotopic mass
- 354.07158344
Overview
inhibits glutamate carboxypeptidase II; structure in first source
Names & identifiers
- Preferred name
- 4,4'-Phosphinicobis(butane-1,3-dicarboxylic acid)
- IUPAC
- 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
- English name
- PBDA
- Molecular formula
- C12H19O10P
- Molecular weight
- 354.25
Names & synonyms
PBDA cpdRefChem:5068794,4'-phosphinicobis(butane-1,3-dicarboxylic acid)PBDA229472-51-9CHEMBL1347492-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acidFN-6SCHEMBL41359132-[(2,4-Dicarboxy-butyl)-hydroxy-phosphinoylmethyl]-pentanedioic acidDTXSID70274433PBDA, >95% (NMR), liquid
Show more names
2,2'-((Hydroxyphosphoryl)bis(methylene))diglutaric acidPentanedioic acid, 2,2'-[phosphinicobis(methylene)]bis-
BDBM500856992,2'-[(Hydroxyphosphoryl)bis(methylene)]dipentanedioic acid4-Carboxy-5-[(2,4-dicarboxy-butyl)-hydroxy-phosphinoyl]-pentanoic acid(meso)4-Carboxy-5-[(2,4-dicarboxy-butyl)-hydroxy-phosphinoyl]-pentanoic acid(S,S / R,R)4-Carboxy-5-[(2,4-dicarboxy-butyl)-hydroxy-phosphinoyl]-pentanoic acid
Database identifiers
- CAS
229472-51-9- PubChem CID
- 4408
- DTXSID
DTXSID70274433- ChEMBL
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 187 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- form
- liquid
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Suppliers1 total
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…