alizarin - PubChem Public Chemical Database


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alizarin - Substance Summary (SID 586494)

RN given refers to cpd with specified hydroxy locants

Table of Contents

Drug and Chemical Information

Drug and Chemical Information: (Total:1)

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

TOXLINE - Citations to the toxicological literature

Data Source:

Depositor: NMRShiftDB
External ID: 2336

Properties Computed from Structure:

Molecular Weight	240.21092 [g/mol]
Molecular Formula	C₁₄H₈O₄
XLogP3	3.2
H-Bond Donor	2
H-Bond Acceptor	4
Rotatable Bond Count	0
Tautomer Count	16
Exact Mass	240.042259
MonoIsotopic Mass	240.042259
Topological Polar Surface Area	74.6
Heavy Atom Count	18
Formal Charge	0
Complexity	378
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: 1,2-dihydroxyanthracene-9,10-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
InChI: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/
h1-6,15,18H

InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N

Substance Information:

SID 586494

Deposit Date: 2006-01-25
Modify Date: 2007-02-15

CID 6293

Create Date: 2004-09-16

Related Substances:

Same: 61 Links

Similar Substances: 740 Links