Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| July 28th, 2004 |
15 |
No
|
Other Names:
2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide; 2H-1,3,2-Oxazaphosphorin-4-ol, 2-(bis(2-chloroethyl)amino)tetrahydro-, 2-oxide; 2H-1,3,2-Oxazaphosphorin-4-ol, tetrahydro-2-(bis(2-chloroethyl)amino)-, 2-oxide; 4-Hydroperoxydech
4-Hydroxycyclophosphamide; 40277-05-2; C07643
4-Hydroxycyclophosphamide; Tetrahydro-2-(bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide
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MOL2
SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
0.10 |
-6.05 |
-10.02 |
2 |
5 |
0 |
61 |
277.088 |
5 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0465512A1; EP0465512B1; EP0567031A1; EP0642799A1; EP0647450A1; EP0746336A1; EP0749472A1; EP0776161A1; EP0871487A1; EP0961824A1; US4618692; US4623742; US4716242; US4841085; US4929607; US5055459; US5091552; US5187266; US5190929; US5407925; US5621002; US56 |
IBM Patent Data |
| Reactome Database Links |
REACT_13515 |
ChEBI |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z81264-2-O |
V79 (Lung Fibroblasts) (cluster #2 Of 2), Other |
Other |
3300 |
0.51 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z81264 |
Z81264
|
V79 (Lung Fibroblasts) |
3300 |
0.51 |
Functional ≤ 10μM
|
Direct Reactome Annotations (via ChEBI)
| Description |
Species |
|
Xenobiotics |
|
No pre-computed analogs available. Try a structural similarity search.
