Preferred name
TBEP
Synonyms
Tris(2-butoxyethyl) phosphate ()
P&D ID
PD167506
CAS
119166-98-2
78-51-3
Tags
available
Structure
SMILES
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
InChIkey
WTLBZVNBAKMVDP-UHFFFAOYSA-N
MOL
TBEP
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6423 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3923 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8923 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6423 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1423 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8923 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3923 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
9 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
M END
> <ID>
PD167506
> <Name>
TBEP
4
6.3
LEF Lethal factor
1
1
4.9
TSHR Thyrotropin receptor
BIOCHEM 2x
BIOCHEM 2x 2
1
4.6
CYP3A4 Cytochrome P450 3A4
7
1
4.5
Cruzipain
0
1
10
Aflatoxin activation and detoxification
CYP3A4
Aspirin ADME
CYP3A4
Atorvastatin ADME
CYP3A4
Biosynthesis of maresin-like SPMs
CYP3A4
G alpha (s) signalling events
TSHR
Hormone ligand-binding receptors
TSHR
Phase I - Functionalization of compounds
CYP3A4
Prednisone ADME
CYP3A4
Uptake and function of anthrax toxins
LEF
Xenobiotics
CYP3A4
1
PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
AID 2597
1
Selleckchem Bioactive Compound Library
3
Mcule
Selleckchem Bioactive Compound Library
19
ChEMBL CHEMBL1534811
PubChem 6540
ZINC ZINC000003861027
ChEBI 35038
ChemicalBook CB1312263
COCONUT CNP0346621.0
CompTox DTXSID5021758
eMolecules 480502
FDA SRS RYA6940G86
HMDB HMDB0259275
KEGG C14446
Mcule MCULE-4105174840
Nikkaji J2.828B
PubChem TPS 14830379
SureChEMBL SCHEMBL37268
(calculated by RDKit )
Molecular Weight
398.24
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
0
Rotatable Bonds
21
Ring Count
0
Aromatic Ring Count
0
cLogP
4.59
TPSA
72.45
Fraction CSP3
1.0
Chiral centers
0.0
Largest ring
0.0
QED
0.21
0
No structural alerts detected
(extracted from source data)
Target
Immunology & Inflammation related
