orcinol - Substance Summary (SID 77144)
used as reagent for pentoses, lignin, beet sugar, saccharoses, arabinose and diastase; RN given refers to parent cpd; structure
Table of Contents Drug and Chemical Information: (Total:1)
Indicators and Reagents
- Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. ... Indicators and Reagents
- Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499) | Pharmacological ClassificationSafety and Toxicology
EINECS - European Inventory of Existing Commercial Chemical Substances | GENETOX - Genetic toxicology information | TOXLINE - Citations to the toxicological literature |
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Data Source:
Depositor: DTP/NCIExternal ID: 12441
BioActivity Results:
Tested in BioAssays: All: 6 Inactive: 6 BioActivity Summary: This Substance with Similar Substances
AID: 175 Source: DTP/NCI NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain
AID: 167 Source: DTP/NCI NCI Yeast Anticancer Drug Screen. Data for the bub3 strain
AID: 165 Source: DTP/NCI NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain
AID: 161 Source: DTP/NCI NCI Yeast Anticancer Drug Screen. Data for the sgs1 mgt1 strain
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Properties Computed from Structure:
Molecular Weight | 124.13722 [g/mol] | Molecular Formula | C7H8O2 | XLogP3-AA | 1.6 | H-Bond Donor | 2 | H-Bond Acceptor | 2 | Rotatable Bond Count | 0 | Tautomer Count | 10 | Exact Mass | 124.05243 | MonoIsotopic Mass | 124.05243 | Topological Polar Surface Area | 40.5 | Heavy Atom Count | 9 | Formal Charge | 0 | Complexity | 82.9 | Isotope Atom Count | 0 | Defined Atom StereoCenter Count | 0 | Undefined Atom StereoCenter Count | 0 | Defined Bond StereoCenter Count | 0 | Undefined Bond StereoCenter Count | 0 | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 5-methylbenzene-1,3-diol
Canonical SMILES: CC1=CC(=CC(=C1)O)O
InChI: InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChIKey: OIPPWFOQEKKFEE-UHFFFAOYSA-N
Substance Information:
Depositor-Supplied Comments:
DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008
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Compound ID | 10436 |
| Molecular Weight | 124.13722 [g/mol] |
| Molecular Formula | C7H8O2 |
| XLogP3-AA | 1.6 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 2 |
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