Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52868
Common Name:	Chromotropic acid
Systematic Name:	4,5-dihydroxynaphthalene-2,7-disulfonic acid
RefMet Name:	Chromotropic acid
Synonyms:	4,5-Dihydroxynaphthalene-2,7-disulfonic acid; Chromotropic acid [PubChem Synonyms]
Exact Mass:	319.9661 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H8O8S2
InChIKey:	HLVXFWDLRHCZEI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalene sulfonic acids and derivatives [C0003597]
ClassyFire direct parent:	2-naphthalene sulfonates [C0003601]
SMILES:	OS(=O)(=O)c1cc2cc(cc(O)c2c(O)c1)S(O)(=O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	229.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	149.20 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	3.25
Molar Refractivity:	66.72
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y