EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240898


InChI Key	QHZWNQUCVXXIES-UHFFFAOYSA-N
Smiles	O=C1C2=C(O)C=C(C=3C=CC(OC4=NC(F)=NC(=N4)N(CCCC)CCCC)=CC3)C(N)=C2C(=O)C=5C(O)=CC=C(N)C15
InChI	InChI=1/C31H31FN6O5/c1-3-5-13-38(14-6-4-2)30-35-29(32)36-31(37-30)43-17-9-7-16(8-10-17)18-15-21(40)24-25(26(18)34)28(42)23-20(39)12-11-19(33)22(23)27(24)41/h7-12,15,39-40H,3-6,13-14,33-34H2,1-2H3

InChI Key

QHZWNQUCVXXIES-UHFFFAOYSA-N

Smiles

O=C1C2=C(O)C=C(C=3C=CC(OC4=NC(F)=NC(=N4)N(CCCC)CCCC)=CC3)C(N)=C2C(=O)C=5C(O)=CC=C(N)C15

InChI

InChI=1/C31H31FN6O5/c1-3-5-13-38(14-6-4-2)30-35-29(32)36-31(37-30)43-17-9-7-16(8-10-17)18-15-21(40)24-25(26(18)34)28(42)23-20(39)12-11-19(33)22(23)27(24)41/h7-12,15,39-40H,3-6,13-14,33-34H2,1-2H3

Property Name	Value
Molecular Formula	C31H31FN6O5
Molecular Weight	586.23
AlogP	5.23
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	177.78
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C31H31FN6O5

Molecular Weight

586.23

AlogP

5.23

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

177.78

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	94160-37-9
NORMAN SUSDAT
PubChem	16206040

Resources

Reference

CAS NUMBER

94160-37-9

NORMAN SUSDAT

PubChem

16206040

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

1,5-DIAMINO-2-[4-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENYL]-4,8-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References