Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C24H12O8/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
SMILES OC(=O)c1ccc2c3c1c(ccc3c1c3c2ccc(c3c(cc1)C(=O)O)C(=O)O)C(=O)O
InChI Key FVDOBFPYBSDRKH-UHFFFAOYSA-N
Molecular Formula C24H12O8
Exact Mass 428.347 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FVDOBFPYBSDRKH-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FVDOBFPYBSDRKH-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:15:34.175566
MetadataModified 2024-09-07T15:20:34.847450
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL30141 SureChEMBL
66474 PubChem
N4CM698BCZ FDA SRS
163471051 PubChem: Thomson Pharma
81-32-3 ACToR
ZINC000001575617 ZINC
162320 Brenda
CB7935059 ChemicalBook
DTXSID6058841 EPA CompTox Dashboard
J192.586E Nikkaji
The data in this table is sourced from UniChem at EBI.