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IMW : Summary
Code ![](/pdbe/static/images/help.png)
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IMW
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
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Synonyms ![](/pdbe/static/images/help.png)
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Thymoquinone
2-isopropyl-5-methylbenzo-1,4-quinone
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C10 H12 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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164.201 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C=C(C(=O)C=C1C(C)C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C1=CC(=O)C(=CC1=O)C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=CC(=O)C(=CC1=O)C(C)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C1=CC(=O)C(=CC1=O)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=CC(=O)C(=CC1=O)C(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KEQHJBNSCLWCAE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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24 (12 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2010-05-06
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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