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Thiocyanic acid

AlkaPlorer ID: AK315999

Synonym: Hydrogen thiocyanate, Sulfocyanic acid

IUPAC Name: thiocyanate

Structure

SMILES: N#C[S-]

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InChI: InChI=1S/CHNS/c2-1-3/h3H/p-1

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InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-M

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Reference

PubChem CID: 9322

CAS: 463-56-9

SuperNatural Ⅲ: SN0474822

NPASS: NPC325376

Properties Information

Molecule Weight: 58.085

TPSA？: 23.79

MolLogP？: 0.01438

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmc.2016.05.029
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmcl.2004.06.073
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmcl.2004.07.086
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmcl.2004.09.063
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmcl.2010.11.124
Homo sapiens Carbonic anhydrase I Ki 200000.0 nM 10.1016/j.bmcl.2015.10.074
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmc.2016.05.029
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmcl.2004.06.073
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmcl.2004.07.086
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmcl.2004.09.063
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmcl.2010.11.124
Homo sapiens Carbonic anhydrase II Ki 1600000.0 nM 10.1016/j.bmcl.2015.10.074
Homo sapiens Carbonic anhydrase IV Ki 39000000.0 nM 10.1016/j.bmcl.2004.09.063
Homo sapiens Carbonic anhydrase IV Ki nan nM 10.1016/j.bmcl.2004.06.073
Homo sapiens Carbonic anhydrase IX Ki 130000.0 nM 10.1016/j.bmcl.2004.09.063
Homo sapiens Carbonic anhydrase V Ki 740000.0 nM 10.1016/j.bmcl.2004.07.086
Homo sapiens Carbonic anhydrase V Ki 740000.0 nM 10.1016/j.bmcl.2004.09.063
Homo sapiens Carbonic anhydrase VI Ki 890000.0 nM 10.1016/j.bmcl.2010.11.124
Homo sapiens Carbonic anhydrase VII Ki 170000.0 nM 10.1016/j.bmcl.2006.03.078
Methanobacterium thermoautotrophicum Carbonic anhydrase Ki 520000.0 nM 10.1016/j.bmcl.2004.06.073
Methanosarcina thermophila Carbonic anhydrase Ki 7000000.0 nM 10.1016/j.bmcl.2004.06.073
Mus musculus Carbonic anhydrase XIII Ki 740000.0 nM 10.1016/j.bmcl.2004.07.086
Rattus norvegicus Sodium/iodide cotransporter IC50 14000.0 nM None
Stylophora pistillata Alpha carbonic anhydrase Ki 680000.0 nM 10.1016/j.bmcl.2010.11.124
Stylophora pistillata Carbonic anhydrase Ki 510000.0 nM 10.1016/j.bmcl.2010.11.124
None Unchecked Ki 5500.0 nM 10.1021/jm0200299
None Unchecked Ki 820000.0 nM 10.1016/j.bmc.2016.05.029
None Unchecked Ki 950000.0 nM 10.1016/j.bmcl.2015.10.074
None Unchecked Ki 4100000.0 nM 10.1016/j.bmc.2016.05.029
None Unchecked Ki 9500000.0 nM 10.1016/j.bmc.2016.05.029
None Unchecked Ki 13100000.0 nM 10.1016/j.bmc.2016.05.029

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001295 C#N>>N#CS R01931
AKRT001296 C#N>>N#C[S-] THIOSULFATE-SULFURTRANSFERASE-RXN
AKRT012630 C[33S].N#CS>>CSC#N None
AKRT014619 C[SAH].N#CS>>CSC#N enzymemap_27847
AKRT014620 C[SAH].N#C[S-]>>CSC#N RXN-12189
AKRT015665 N#CS>>N#CSO enzymemap_9190
AKRT015773 N#C[S-].O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12>>S=C=NCc1c[nH]c2ccccc12 MNXR176311
AKRT015774 N#C[S-].OCc1c[nH]c2ccccc12>>S=C=NCc1c[nH]c2ccccc12 MNXR177971
AKRT015775 N#C[S-]>>C#N MNXR142005
AKRT015776 N#C[S-]>>N#CO RXN-21312
AKRT015777 N#C[S-]>>N#CSO 69416
AKRT015778 N#C[S-]>>O=C=S RXN-1761