2D structurePubChem CID 13175018
Chemical identity
Ibuprofen Ester Impurity (PEG600)
CAS 87553-98-8 · C13H18O2[C2H4O]n
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-16904 |
|---|---|
| PubChem CID | 13175018 |
| Name | Ibuprofen Ester Impurity (PEG600) |
| CAS RN | 87553-98-8 |
| Molecular formula | C13H18O2[C2H4O]n |
| Molecular weight | 206.29[44.05]n g/mol |
| IUPAC name | Ibuprofen Ester Impurity |
| InChIKey | ADKGEWXAZMYWBM-UHFFFAOYSA-N |
02Structure identifiers
2D structurePubChem CID 13175018
Structure facts for this exact identity.
| Molecular formula | C13H18O2[C2H4O]n |
|---|---|
| InChIKey | ADKGEWXAZMYWBM-UHFFFAOYSA-N |
| Ring count | 1 |
| Defined stereocentres | 0 |
| Unassigned stereocentres | 1 |
| SMILES | CC(C)CC1=CC=C(C(C)C(OCCO)=O)C=C1 |
|---|---|
| InChI | InChI=1S/C15H22O3/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)18-9-8-16/h4-7,11-12,16H,8-10H2,1-3H3 |
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.
04India 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 87553-98-8 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 87553-98-8 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
05Names and relationships
Associated parent compound
Ibuprofen
View API and impurity familyOther names
No synonyms are listed.
06Documented 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.
07Sources
- S01PubChem compound record, CID 13175018
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.