EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240925

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240925


InChI Key	SPCVJBCPVGCJDG-UHFFFAOYSA-N
Smiles	CCOC1=CC=C(NC2=CC=C(C=C2)C(C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C=C1
InChI	InChI=1S/C47H51N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,47-48H,6-8,31-32H2,1-5H3,(H,51,52,53)(H,54,55,56)

InChI Key

SPCVJBCPVGCJDG-UHFFFAOYSA-N

Smiles

CCOC1=CC=C(NC2=CC=C(C=C2)C(C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C=C1

InChI

InChI=1S/C47H51N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,47-48H,6-8,31-32H2,1-5H3,(H,51,52,53)(H,54,55,56)

Property Name	Value
Molecular Formula	C47H51N3O7S2
Molecular Weight	833.32
AlogP	10.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	136.48
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C47H51N3O7S2

Molecular Weight

833.32

AlogP

10.17

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

136.48

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	94166-77-5
NORMAN SUSDAT
PubChem	56841287
ChemSpider	21167045.0

Resources

Reference

CAS NUMBER

94166-77-5

NORMAN SUSDAT

PubChem

56841287

ChemSpider

21167045.0

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

3,3'-(((4-((4-ETHOXYPHENYL)AMINO)PHENYL)METHYLENE)BIS((3-METHYL-4,1-PHENYLENE)(ETHYLIMINO)METHYLENE))BIS(BENZENESULPHONIC) ACID

Structure

Physicochemical Descriptors

Cross References