EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240900

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240900


InChI Key	YVHQDKQDYITEFY-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC=4C=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C4
InChI	InChI=1/C31H30FN5O4/c1-3-5-16-37(17-6-4-2)30-34-29(32)35-31(36-30)41-20-11-9-10-19(18-20)33-23-14-15-24(38)26-25(23)27(39)21-12-7-8-13-22(21)28(26)40/h7-15,18,33,38H,3-6,16-17H2,1-2H3

InChI Key

YVHQDKQDYITEFY-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC=4C=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C4

InChI

InChI=1/C31H30FN5O4/c1-3-5-16-37(17-6-4-2)30-34-29(32)35-31(36-30)41-20-11-9-10-19(18-20)33-23-14-15-24(38)26-25(23)27(39)21-12-7-8-13-22(21)28(26)40/h7-15,18,33,38H,3-6,16-17H2,1-2H3

Property Name	Value
Molecular Formula	C31H30FN5O4
Molecular Weight	555.23
AlogP	6.43
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	117.54
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H30FN5O4

Molecular Weight

555.23

AlogP

6.43

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

117.54

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	94160-39-1
NORMAN SUSDAT
PubChem	16206041

Resources

Reference

CAS NUMBER

94160-39-1

NORMAN SUSDAT

PubChem

16206041

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

Structure

Physicochemical Descriptors

Cross References