1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate

C16H35Cl3O11P2 — CID 87447654

IUPAC1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
SMILESCCCCOCC(OCCCC)(OCCCC)OP(=O)(O)O.O=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H31O7P.C2H4Cl3O4P/c1-4-7-10-18-13-14(19-11-8-5-2,20-12-9-6-3)21-22(15,16)17;3-2(4,5)1-9-10(6,7)8/h4-13H2,1-3H3,(H2,15,16,17);1H2,(H2,6,7,8)
InChIKeyNRXNPUIUESBGHZ-UHFFFAOYSA-N
MW571.75 g/mol
LogP4.67
Rot. Bonds17

About 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate

1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate (PubChem CID 87447654) has the molecular formula C16H35Cl3O11P2 and a molecular weight of 571.75 g/mol. Its IUPAC name is 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
PubChem CID87447654
Molecular FormulaC16H35Cl3O11P2
Molecular Weight571.75 g/mol
Exact Mass570.07
IUPAC Name1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
SMILESCCCCOCC(OCCCC)(OCCCC)OP(=O)(O)O.O=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H31O7P.C2H4Cl3O4P/c1-4-7-10-18-13-14(19-11-8-5-2,20-12-9-6-3)21-22(15,16)17;3-2(4,5)1-9-10(6,7)8/h4-13H2,1-3H3,(H2,15,16,17);1H2,(H2,6,7,8)
InChIKeyNRXNPUIUESBGHZ-UHFFFAOYSA-N
XLogP4.67
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
CID 89486636
1,1-di(undecoxy)propyl dihydrogen phosphate
CID 18935116
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
CID 171989817
CID 171989817
tris(2,2,2-tributoxyethyl) phosphate
CID 168864566
azane;butyl dihydrogen phosphate
CID 173333807
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
3-propoxypropyl dihydrogen phosphate
CID 87328262
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate?
The IUPAC name of 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate (CID 87447654) is 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate.
What is the SMILES notation for 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate?
The canonical SMILES for 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate is CCCCOCC(OCCCC)(OCCCC)OP(=O)(O)O.O=P(O)(O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate?
The InChIKey is NRXNPUIUESBGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O7P.C2H4Cl3O4P/c1-4-7-10-18-13-14(19-11-8-5-2,20-12-9-6-3)21-22(15,16)17;3-2(4,5)1-9-10(6,7)8/h4-13H2,1-3H3,(H2,15,16,17);1H2,(H2,6,7,8).
What are the key properties of 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate?
1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate has a molecular weight of 571.75 g/mol, XLogP of 4.67, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate is sourced from PubChem (CID 87447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).