Structural Complex
Chemical ID: EMT
IUPAC Name: 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C9 H10 Hg O2 S
Molecular weight: 382.830
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 10.04 ethyl[2-(sulfanyl-kappaS)benzoato]mercury
OpenEye OEToolkits 1.5.0 (2-carboxyphenyl)sulfanyl-ethyl-mercury
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1S[Hg]CC
SMILES_CANONICAL CACTVS 3.341 CC[Hg]Sc1ccccc1C(O)=O
SMILES CACTVS 3.341 CC[Hg]Sc1ccccc1C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CC[Hg]Sc1ccccc1C(=O)O
SMILES OpenEye OEToolkits 1.5.0 CC[Hg]Sc1ccccc1C(=O)O
InChI InChI 1.03 InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
InChIKey InChI 1.03 HXQVQGWHFRNKMS-UHFFFAOYSA-M
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