EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y5EG354Y4B
EPA CompTox	DTXSID80198136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y5EG354Y4B

EPA CompTox

DTXSID80198136


InChI Key	YPAKPLSPBIYFAD-UHFFFAOYSA-N
Smiles	O=C1c2cccc(Nc3nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)n3)c2C(=O)c2c1cccc2
InChI	InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)

InChI Key

YPAKPLSPBIYFAD-UHFFFAOYSA-N

Smiles

O=C1c2cccc(Nc3nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)n3)c2C(=O)c2c1cccc2

InChI

InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)

Property Name	Value
Molecular Formula	C45H24N6O6
Molecular Weight	744.18
AlogP	5.69
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	186.87
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C45H24N6O6

Molecular Weight

744.18

AlogP

5.69

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

186.87

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	4988-89-0
NORMAN SUSDAT
FDA SRS	Y5EG354Y4B
PubChem	6452175
ChemSpider	4954616.0

Resources

Reference

CAS NUMBER

4988-89-0

NORMAN SUSDAT

FDA SRS

Y5EG354Y4B

PubChem

6452175

ChemSpider

4954616.0

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

1,1',1''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References