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13716-91-1 | 9,10-Anthracenedione, 1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)-
CAS No: 13716-91-1 Catalog No: AG0012VU MDL No:
Product Description
Catalog Number:
AG0012VU
Chemical Name:
9,10-Anthracenedione, 1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)-
CAS Number:
13716-91-1
Molecular Formula:
C20H14N2O5
Molecular Weight:
362.3356
IUPAC Name:
1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione
InChI:
InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2
InChI Key:
OXLITIGRBOEDEZ-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.09g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
362.341g/mol
Monoisotopic Mass:
362.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Assessment of the sensitizing potential of textile disperse dyes and some of their metabolites by the loose-fit coculture-based sensitization assay (LCSA). | Archives of toxicology 20120501 |
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