Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C10H14O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-8,11-12H,1-2H3
SMILES	CC(c1ccc(cc1)C(O)C)O
InChI Key	BHCGGVIVFXWATI-UHFFFAOYSA-N
Molecular Formula	C10H14O2
Exact Mass	166.217 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BHCGGVIVFXWATI-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/BHCGGVIVFXWATI-UHFFFAOYSA-N/CHMO0000470
Version
Author	Isabelle Wessely
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:43:54.846194
MetadataModified	2024-09-07T17:22:35.612188
MetadataPublished	2020-03-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
325945	PubChem
SCHEMBL40655	SureChEMBL
651897	eMolecules
16472209	PubChem: Thomson Pharma
6781-43-7	ACToR
69693	Brenda
J777.029D	Nikkaji
MCULE-2829210441	Mcule
DTXSID40315605	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.