EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9065990

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9065990


InChI Key	PYZZWCXOEADQTK-UHFFFAOYSA-N
Smiles	COc1cc(N=Nc2cc3c(cccc3S(=O)(=O)O)c(c2)S(=O)(=O)O)c(C)cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
InChI	InChI=1S/C37H32N6O15S4/c1-19-11-29(31(57-3)17-27(19)42-40-21-13-25-23(35(15-21)61(51,52)53)7-5-9-33(25)59(45,46)47)38-37(44)39-30-12-20(2)28(18-32(30)58-4)43-41-22-14-26-24(36(16-22)62(54,55)56)8-6-10-34(26)60(48,49)50/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41?

InChI Key

PYZZWCXOEADQTK-UHFFFAOYSA-N

Smiles

COc1cc(N=Nc2cc3c(cccc3S(=O)(=O)O)c(c2)S(=O)(=O)O)c(C)cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O

InChI

InChI=1S/C37H32N6O15S4/c1-19-11-29(31(57-3)17-27(19)42-40-21-13-25-23(35(15-21)61(51,52)53)7-5-9-33(25)59(45,46)47)38-37(44)39-30-12-20(2)28(18-32(30)58-4)43-41-22-14-26-24(36(16-22)62(54,55)56)8-6-10-34(26)60(48,49)50/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41?

Property Name	Value
Molecular Formula	C37H32N6O15S4
Molecular Weight	928.08
AlogP	8.1
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	330.0
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C37H32N6O15S4

Molecular Weight

928.08

AlogP

8.1

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

330.0

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	15999-06-1
NORMAN SUSDAT
PubChem	160837
ChemSpider	141311.0

Resources

Reference

CAS NUMBER

15999-06-1

NORMAN SUSDAT

PubChem

160837

ChemSpider

141311.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,5-NAPHTHALENEDISULFONIC ACID, 3,3'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS-

Structure

Physicochemical Descriptors

Cross References