EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80233930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80233930


InChI Key	BKRYGJMSCCNFDE-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C=C4)=CC(O)=C13
InChI	InChI=1/C31H30FN5O5/c1-3-5-15-37(16-6-4-2)30-34-29(32)35-31(36-30)42-19-13-11-18(12-14-19)41-23-17-22(38)24-25(26(23)33)28(40)21-10-8-7-9-20(21)27(24)39/h7-14,17,38H,3-6,15-16,33H2,1-2H3

InChI Key

BKRYGJMSCCNFDE-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C=C4)=CC(O)=C13

InChI

InChI=1/C31H30FN5O5/c1-3-5-15-37(16-6-4-2)30-34-29(32)35-31(36-30)42-19-13-11-18(12-14-19)41-23-17-22(38)24-25(26(23)33)28(40)21-10-8-7-9-20(21)27(24)39/h7-14,17,38H,3-6,15-16,33H2,1-2H3

Property Name	Value
Molecular Formula	C31H30FN5O5
Molecular Weight	571.22
AlogP	6.07
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	140.76
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C31H30FN5O5

Molecular Weight

571.22

AlogP

6.07

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

140.76

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	84873-35-8
NORMAN SUSDAT
PubChem	16205537

Resources

Reference

CAS NUMBER

84873-35-8

NORMAN SUSDAT

PubChem

16205537

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-AMINO-2-[4-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENOXY]-4-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References