Dataset
Mono-methyl phthalate
Chemical Info
InChI | InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) |
---|---|
SMILES | COC(=O)C1=CC=CC=C1C(=O)O |
InChI Key | FNJSWIPFHMKRAT-UHFFFAOYSA-N |
Molecular Formula | C9H8O4 |
Exact Mass | 180.042 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN115128 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:31:17.815621 |
MetadataModified | 2024-01-11T09:31:17.997501 |
MetadataPublished | 2021-08-06 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL243609 | ChEMBL |
497269 | eMolecules |
20044868 | NMRShiftDB |
247472 | Brenda |
MCULE-2559625268 | Mcule |
J25.891A | Nikkaji |
20392 | PubChem |
PD158446 | ProbesDrugs |
15219663 | PubChem: Thomson Pharma |
SCHEMBL40534 | SureChEMBL |
4376-18-5 | ACToR |
HY-Y1097 | MedChemExpress |
234287 | Brenda |
ZINC000000391887 | ZINC |
89749 | ChEBI |
DTXSID9040001 | EPA CompTox Dashboard |
2STT6D18JR | FDA SRS |
HMDB0002130 | Human Metabolome Database |
CB1188435 | ChemicalBook |
The data in this table is sourced from UniChem at EBI. |