EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5070026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5070026


InChI Key	TWBAPOAFCXPIPX-UHFFFAOYSA-N
Smiles	Nc1c(cc(c2c1C(=O)/C(=N/Nc1cc(c(/C=C/c3c(cc(N/N=C/4C=Cc5c(c(N)c(cc5S(=O)(=O)O)S(=O)(=O)O)C4=O)cc3)S(=O)(=O)O)cc1)S(=O)(=O)O)/C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C34H26N6O20S6/c35-31-27(65(55,56)57)13-25(63(49,50)51)19-7-9-21(33(41)29(19)31)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-22-10-8-20-26(64(52,53)54)14-28(66(58,59)60)32(36)30(20)34(22)42/h1-14,37-38H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,39-21+,40-22+

InChI Key

TWBAPOAFCXPIPX-UHFFFAOYSA-N

Smiles

Nc1c(cc(c2c1C(=O)/C(=N/Nc1cc(c(/C=C/c3c(cc(N/N=C/4C=Cc5c(c(N)c(cc5S(=O)(=O)O)S(=O)(=O)O)C4=O)cc3)S(=O)(=O)O)cc1)S(=O)(=O)O)/C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C34H26N6O20S6/c35-31-27(65(55,56)57)13-25(63(49,50)51)19-7-9-21(33(41)29(19)31)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-22-10-8-20-26(64(52,53)54)14-28(66(58,59)60)32(36)30(20)34(22)42/h1-14,37-38H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,39-21+,40-22+

Property Name	Value
Molecular Formula	C34H26N6O20S6
Molecular Weight	1029.95
AlogP	1.86
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	12.0
Polar Surface Area	461.18
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C34H26N6O20S6

Molecular Weight

1029.95

AlogP

1.86

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

12.0

Polar Surface Area

461.18

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	63957-60-8
NORMAN SUSDAT
ChemSpider	7847295.0

Resources

Reference

CAS NUMBER

63957-60-8

NORMAN SUSDAT

ChemSpider

7847295.0

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...

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

Last update: Monday, 3 November 2025

1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-[1,2-ETHENEDIYLBIS[(3-SULFO-4,1-PHENYLENE)AZO]]BIS[4-AMINO-5-HYDROXY-

Structure

Physicochemical Descriptors

Cross References