Summary

IMPPAT Phytochemical identifier: IMPHY006427

Phytochemical name: 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone

Synonymous chemical names:
1,3,6,8-tetranitro-4,5-dihydroxy-2-hydroxymethylanthraquinone

External chemical identifiers:
CID:5464178, ZINC:ZINC000085584148

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Chemical structure information

SMILES:
OCc1c([N+](=O)[O-])c(O)c2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)c(O)c(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI:
InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2

InChIKey:
QFCNNIIPXGJBQT-UHFFFAOYSA-N

DeepSMILES:
OCcc[N+]=O)[O-]))cO)ccc6[N+]=O)[O-])))C=O)ccC6=O))cO)ccc6[N+]=O)[O-]))))[N+]=O)[O-]

Functional groups:
CO, cC(c)=O, cO, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.164

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Chemical structure download