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1-Isothiocyanatohexane

AlkaPlorer ID: AK102201

Synonym: Hexyl isothiocyanate, FEMA 4422

IUPAC Name: 1-isothiocyanatohexane

Structure

SMILES: CCCCCCN=C=S

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InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

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InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N

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Reference

PubChem CID: 78120

CAS: 4404-45-9

COCONUT: CNP0253332

Source

Species Genus Family Order Class Phylum Kingdom Domain
Raphanus sativus Raphanus Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 143.255

TPSA？: 12.36

MolLogP？: 2.669500000000001

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Mus musculus NAD(P)H dehydrogenase [quinone] 1 CD 15.0 uM 10.1021/jm400224q
Mus musculus Quinone oxidoreductase CD 15.0 uM 10.1021/jm00027a021
Pectobacterium carotovorum Pectobacterium carotovorum EC50 8.73 ug.mL-1 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 1.52 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 3.7 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 13.93 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 39.75 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 94.64 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani EC50 22.76 ug.mL-1 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 11.73 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 29.66 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 70.61 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 82.42 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 97.9 % 10.1007/s00044-012-0323-4
Sus scrofa LLC-PK1 Activity 90.0 % 10.1016/j.bmcl.2014.11.014
None NON-PROTEIN TARGET IC50 47900.0 nM 10.1016/j.ejmech.2009.08.005
None NON-PROTEIN TARGET IC50 66800.0 nM 10.1016/j.ejmech.2009.08.005
None No relevant target LogP 3.68 None 10.1007/s00044-012-0323-4

Metabolism Information