2D structurePubChem CID 3074468
Cyclophosphamide Related Compound B / Cyclophosphamide EP Impurity D
CAS 158401-52-6
SIMWMEHPUXRDQD-UHFFFAOYSA-N
Current configuration
Chemical identity
Cyclophosphamide Related Compound B / Cyclophosphamide EP Impurity D
CAS 158401-52-6 · C7H16ClN2O3P
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-11585 |
|---|---|
| PubChem CID | 3074468 |
| Name | Cyclophosphamide Related Compound B / Cyclophosphamide EP Impurity D |
| CAS RN | 158401-52-6 |
| Molecular formula | C7H16ClN2O3P |
| Molecular weight | 242.64 g/mol |
| IUPAC name | 3-(2-Chloroethyl)-2-oxo-2-hydroxy-1,3,6,2-oxadiazaphosphonane |
| InChIKey | SIMWMEHPUXRDQD-UHFFFAOYSA-N |
02Structure identifiers
2D structurePubChem CID 3074468
Structure facts for this exact identity.
| Molecular formula | C7H16ClN2O3P |
|---|---|
| InChIKey | SIMWMEHPUXRDQD-UHFFFAOYSA-N |
| Ring count | 1 |
| Defined stereocentres | 0 |
| Unassigned stereocentres | 1 |
| SMILES | C1CNCCN(P(=O)(OC1)O)CCCl |
|---|---|
| InChI | InChI=1S/C7H16ClN2O3P/c8-2-5-10-6-4-9-3-1-7-13-14(10,11)12/h9H,1-7H2,(H,11,12) |
03Stereochemistry
The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.
Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
1 recordThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Possible N-nitroso structures
A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.
Possible structure candidateUnconfirmed identity
A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.
05India status for this compound
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NOT FOUND IN REVIEWED ENTRIES | CAS 158401-52-6 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | CAS 158401-52-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · source version 1985-09-16
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · source version 2026-03-11
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · source version 2024-09-02
06Names and relationships
Associated parent compound
Cyclophosphamide
View API and impurity familyOther names
- Cyclophosphamide Related Compound B
- Cyclophosphamide Monochloro Impurity
- USP Cyclophosphamide Related Compound B
- 3-(2-Chloroethyl)-2-hydroxy-1,3,6,2-oxadiazaphosphonane 2-oxide
- 1,3,6,2-OXADIAZAPHOSPHONINE, 3-(2-CHLOROETHYL)OCTAHYDRO-2-HYDROXY-, 2-OXIDE
- UNII-782QH86XIH
- 1,3,6,2-Oxadiazaphosphonine, octahydro-3-(2-chloroethyl)-2-hydroxy-, 2-oxide
- Octahydro-3-(2-chloroethyl)-2-hydroxy-1,3,6,2-oxadiazaphosphonine 2-oxide
07Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
08Sources
- S01PubChem compound record, CID 3074468
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.