EBP

DIETHYL 4-METHYLBENZYLPHOSPHONATE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
6 entries where EBP is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	DIETHYL 4-METHYLBENZYLPHOSPHONATE
Systematic Name (OpenEye OEToolkits)	1-(diethoxyphosphorylmethyl)-4-methyl-benzene
Formula	C₁₂ H₁₉ O₃ P
Molecular Weight	242.251
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(OCC)(OCC)Cc1ccc(cc1)C
SMILES	CACTVS	3.341	CCO[P](=O)(Cc1ccc(C)cc1)OCC
SMILES	OpenEye OEToolkits	1.5.0	CCOP(=O)(Cc1ccc(cc1)C)OCC
Canonical SMILES	CACTVS	3.341	CCO[P](=O)(Cc1ccc(C)cc1)OCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOP(=O)(Cc1ccc(cc1)C)OCC
InChI	InChI	1.03	InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKey	InChI	1.03	QKGBKPZAXXBLJE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02138
Name	Diethyl 4-Methylbenzylphosphonate
Groups	experimental
Synonyms	Diethyl 4-Methylbenzylphosphonate
Categories	Organophosphorus Compounds
CAS number	3762-25-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Parathion hydrolase	MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAG...	unknown
Parathion hydrolase	MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682