EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	DTGBAEHGWQQTRQ-UHFFFAOYSA-N
Smiles	FC=1N=C(N=C(N1)N(CCCC)CCCC)OC2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=CC=CC35)C=C2
InChI	InChI=1/C33H33FN8O/c1-3-5-22-42(23-6-4-2)32-35-31(34)36-33(37-32)43-26-18-16-25(17-19-26)39-41-30-21-20-29(27-14-10-11-15-28(27)30)40-38-24-12-8-7-9-13-24/h7-21H,3-6,22-23H2,1-2H3

InChI Key

DTGBAEHGWQQTRQ-UHFFFAOYSA-N

Smiles

FC=1N=C(N=C(N1)N(CCCC)CCCC)OC2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=CC=CC35)C=C2

InChI

InChI=1/C33H33FN8O/c1-3-5-22-42(23-6-4-2)32-35-31(34)36-33(37-32)43-26-18-16-25(17-19-26)39-41-30-21-20-29(27-14-10-11-15-28(27)30)40-38-24-12-8-7-9-13-24/h7-21H,3-6,22-23H2,1-2H3

Property Name	Value
Molecular Formula	C33H33FN8O
Molecular Weight	576.28
AlogP	10.19
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	13.0
Polar Surface Area	100.58
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H33FN8O

Molecular Weight

576.28

AlogP

10.19

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

13.0

Polar Surface Area

100.58

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	85401-48-5
NORMAN SUSDAT
PubChem	11970935

Resources

Reference

CAS NUMBER

85401-48-5

NORMAN SUSDAT

PubChem

11970935

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N,N-DIBUTYL-4-FLUORO-6-[4-[[4-(PHENYLAZO)-1-NAPHTHYL]AZO]PHENOXY]-1,3,5-TRIAZIN-2-AMINE

Structure

Physicochemical Descriptors

Cross References