EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20194399

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20194399


InChI Key	GOUHVQUMGYNYPK-SHIROVHISA-N
Smiles	Cc1cc(N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)c(cc1NC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)Nc2cc(c(cc2C)N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O
InChI	InChI=1S/C66H58N8O18S4/c1-35-9-7-10-36(2)61(35)67-49-23-17-43-29-47(93(79,80)81)31-55(75)59(43)63(49)73-71-53-27-39(5)51(33-57(53)95(85,86)87)69-65(77)41-13-19-45(20-14-41)91-25-26-92-46-21-15-42(16-22-46)66(78)70-52-34-58(96(88,89)90)54(28-40(52)6)72-74-64-50(68-62-37(3)11-8-12-38(62)4)24-18-44-30-48(94(82,83)84)32-56(76)60(44)64/h7-24,27-34,67-68,75-76H,25-26H2,1-6H3,(H,69,77)(H,70,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/b73-71+,74-72+

InChI Key

GOUHVQUMGYNYPK-SHIROVHISA-N

Smiles

Cc1cc(N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)c(cc1NC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)Nc2cc(c(cc2C)N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O

InChI

InChI=1S/C66H58N8O18S4/c1-35-9-7-10-36(2)61(35)67-49-23-17-43-29-47(93(79,80)81)31-55(75)59(43)63(49)73-71-53-27-39(5)51(33-57(53)95(85,86)87)69-65(77)41-13-19-45(20-14-41)91-25-26-92-46-21-15-42(16-22-46)66(78)70-52-34-58(96(88,89)90)54(28-40(52)6)72-74-64-50(68-62-37(3)11-8-12-38(62)4)24-18-44-30-48(94(82,83)84)32-56(76)60(44)64/h7-24,27-34,67-68,75-76H,25-26H2,1-6H3,(H,69,77)(H,70,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/b73-71+,74-72+

Property Name	Value
Molecular Formula	C66H58N8O18S4
Molecular Weight	1378.28
AlogP	14.52
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	21.0
Polar Surface Area	408.1
Heavy Atoms	96.0

Property Name

Value

Molecular Formula

C66H58N8O18S4

Molecular Weight

1378.28

AlogP

14.52

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

21.0

Polar Surface Area

408.1

Heavy Atoms

96.0

Resources	Reference
CAS NUMBER	41522-01-4
NORMAN SUSDAT
ChemSpider	21161271.0

Resources

Reference

CAS NUMBER

41522-01-4

NORMAN SUSDAT

ChemSpider

21161271.0

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

EINECS 255-426-1

Structure

Physicochemical Descriptors

Cross References