EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069378


InChI Key	HTDSBCRUCKCOAP-UHFFFAOYSA-N
Smiles	Cc1cc(C(c2ccccc2)c2c(C)cc(N=Nc3c4ccccc4cc(C(=O)Nc4ccccc4)c3O)c(C)c2)c(C)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O
InChI	InChI=1S/C57H46N6O4/c1-34-30-49(60-62-52-43-26-16-14-20-39(43)32-47(54(52)64)56(66)58-41-22-10-6-11-23-41)36(3)28-45(34)51(38-18-8-5-9-19-38)46-29-37(4)50(31-35(46)2)61-63-53-44-27-17-15-21-40(44)33-48(55(53)65)57(67)59-42-24-12-7-13-25-42/h5-33,51,64-65H,1-4H3,(H,58,66)(H,59,67)/b62-60+,63-61+

InChI Key

HTDSBCRUCKCOAP-UHFFFAOYSA-N

Smiles

Cc1cc(C(c2ccccc2)c2c(C)cc(N=Nc3c4ccccc4cc(C(=O)Nc4ccccc4)c3O)c(C)c2)c(C)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O

InChI

InChI=1S/C57H46N6O4/c1-34-30-49(60-62-52-43-26-16-14-20-39(43)32-47(54(52)64)56(66)58-41-22-10-6-11-23-41)36(3)28-45(34)51(38-18-8-5-9-19-38)46-29-37(4)50(31-35(46)2)61-63-53-44-27-17-15-21-40(44)33-48(55(53)65)57(67)59-42-24-12-7-13-25-42/h5-33,51,64-65H,1-4H3,(H,58,66)(H,59,67)/b62-60+,63-61+

Property Name	Value
Molecular Formula	C57H46N6O4
Molecular Weight	878.36
AlogP	15.92
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	155.08
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C57H46N6O4

Molecular Weight

878.36

AlogP

15.92

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

155.08

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	60033-00-3
NORMAN SUSDAT
ChemSpider	17287808.0

Resources

Reference

CAS NUMBER

60033-00-3

NORMAN SUSDAT

ChemSpider

17287808.0

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'-[(PHENYLMETHYLENE)BIS[(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BIS[3-HYDROXY-N-PHENYL-

Structure

Physicochemical Descriptors

Cross References