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orcinol - Substance Summary (SID 77144)

used as reagent for pentoses, lignin, beet sugar, saccharoses, arabinose and diastase; RN given refers to parent cpd; structure


Drug and Chemical Information: (Total:1)         

Pharmacological Action

Indicators and Reagents - Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. ...


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Data Source:   

Depositor: DTP/NCI
External 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

more ...

Depositor-Supplied Synonyms: (Total: 13)
Display: Next 3 | All | Sort:
Orcinol
3,5-Dihydroxytoluene
Orcin
5-Methylresorcin
5-METHYLRESORCINOL
Resorcinol, 5-methyl-
5-Methyl-1,3-benzenediol
3-Hydroxy-5-methylphenol
1,3-Benzenediol, 5-methyl-
1,3-Dihydroxy-5-methylbenzene


Properties Computed from Structure:
Molecular Weight124.13722 [g/mol]
Molecular FormulaC7H8O2
XLogP3-AA1.6
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count0
Tautomer Count10
Exact Mass124.05243
MonoIsotopic Mass124.05243
Topological Polar Surface Area40.5
Heavy Atom Count9
Formal Charge0
Complexity82.9
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


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:
SID 77144   
Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 10436   
Create Date: 2004-09-16

Related Substances:
Same: 28 Links
Same, Any Tautomers: 29 Links

Similar Substances: 757 Links


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

     
Compound Displayed

2D

3D

Compound ID10436
Molecular Weight124.13722 [g/mol]
Molecular FormulaC7H8O2
XLogP3-AA1.6
H-Bond Donor2
H-Bond Acceptor2


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