CHEBI:178135 - 4-Hydroxybenzyl isothiocyanate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4-Hydroxybenzyl isothiocyanate
ChEBI ID CHEBI:178135
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C8H7NOS
Net Charge 0
Average Mass 165.210
Monoisotopic Mass 165.02484
InChI InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
InChIKey ATKWJXUJUNLTFU-UHFFFAOYSA-N
SMILES S=C=NCC1=CC=C(O)C=C1
Metabolite of Species Details
Arisaema erubescens (NCBI:txid228806) Found in bulb (BTO:0000159). See: MetaboLights Study
ChEBI Ontology
Outgoing 4-Hydroxybenzyl isothiocyanate (CHEBI:178135) is a phenols (CHEBI:33853)
IUPAC Name
4-(isothiocyanatomethyl)phenol
Manual Xrefs Databases
141134 ChemSpider
HMDB0032580 HMDB
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Registry Number Type Source
2086-86-4 CAS Registry Number ChemIDplus