EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	D067KDG4NU
EPA CompTox	DTXSID301029355

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

D067KDG4NU

EPA CompTox

DTXSID301029355


InChI Key	LZVKNJYOWMYBAU-UHFFFAOYSA-N
Smiles	COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.CO[S]([O-])(=O)=O.CO[S]([O-])(=O)=O
InChI	InChI=1S/C52H74N2O8/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3/q+2

InChI Key

LZVKNJYOWMYBAU-UHFFFAOYSA-N

Smiles

COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.CO[S]([O-])(=O)=O.CO[S]([O-])(=O)=O

InChI

InChI=1S/C52H74N2O8/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3/q+2

Property Name	Value
Molecular Formula	C52H74N2O8
Molecular Weight	854.54
AlogP	10.15
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	23.0
Polar Surface Area	73.84
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C52H74N2O8

Molecular Weight

854.54

AlogP

10.15

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

23.0

Polar Surface Area

73.84

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	3253-60-9
NORMAN SUSDAT
FDA SRS	D067KDG4NU

Resources

Reference

CAS NUMBER

3253-60-9

NORMAN SUSDAT

FDA SRS

D067KDG4NU

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

LAUDEXIUM METILSULFATE

Structure

Physicochemical Descriptors

Cross References