EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9063538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9063538


InChI Key	YOLKTTLSAVGHGI-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(Cl)cc1NC(=O)c1c(O)c(N=Nc2c(OC)ccc(c2)S(=O)(=O)NCCNS(=O)(=O)c2cc(N=Nc3c4ccccc4cc(C(=O)Nc4cc(Cl)c(OC)cc4OC)c3O)c(OC)cc2)c2ccccc2c1
InChI	InChI=1S/C54H48Cl2N8O14S2/c1-73-43-17-15-31(23-41(43)61-63-49-33-13-9-7-11-29(33)21-35(51(49)65)53(67)59-39-25-37(55)45(75-3)27-47(39)77-5)79(69,70)57-19-20-58-80(71,72)32-16-18-44(74-2)42(24-32)62-64-50-34-14-10-8-12-30(34)22-36(52(50)66)54(68)60-40-26-38(56)46(76-4)28-48(40)78-6/h7-18,21-28,57-58,65-66H,19-20H2,1-6H3,(H,59,67)(H,60,68)/b63-61+,64-62+

InChI Key

YOLKTTLSAVGHGI-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(Cl)cc1NC(=O)c1c(O)c(N=Nc2c(OC)ccc(c2)S(=O)(=O)NCCNS(=O)(=O)c2cc(N=Nc3c4ccccc4cc(C(=O)Nc4cc(Cl)c(OC)cc4OC)c3O)c(OC)cc2)c2ccccc2c1

InChI

InChI=1S/C54H48Cl2N8O14S2/c1-73-43-17-15-31(23-41(43)61-63-49-33-13-9-7-11-29(33)21-35(51(49)65)53(67)59-39-25-37(55)45(75-3)27-47(39)77-5)79(69,70)57-19-20-58-80(71,72)32-16-18-44(74-2)42(24-32)62-64-50-34-14-10-8-12-30(34)22-36(52(50)66)54(68)60-40-26-38(56)46(76-4)28-48(40)78-6/h7-18,21-28,57-58,65-66H,19-20H2,1-6H3,(H,59,67)(H,60,68)/b63-61+,64-62+

Property Name	Value
Molecular Formula	C54H48Cl2N8O14S2
Molecular Weight	1166.21
AlogP	12.12
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	302.8
Heavy Atoms	80.0

Property Name

Value

Molecular Formula

C54H48Cl2N8O14S2

Molecular Weight

1166.21

AlogP

12.12

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

302.8

Heavy Atoms

80.0

Resources	Reference
CAS NUMBER	4627-26-3
NORMAN SUSDAT
ChemSpider	21172073.0

Resources

Reference

CAS NUMBER

4627-26-3

NORMAN SUSDAT

ChemSpider

21172073.0

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

2-NAPHTHALENECARBOXAMIDE, 4,4'-[1,2-ETHANEDIYLBIS[IMINOSULFONYL(6-METHOXY-3,1-PHENYLENE)AZO]]BIS[N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References