EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10234213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10234213


InChI Key	WYQKIWNFYBKSBJ-UHFFFAOYSA-O
Smiles	F[B-](F)(F)F.CCCCOc1cc([N+]#N)c(OCCCC)cc1NC(=O)c1ccccc1
InChI	InChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/p+1

InChI Key

WYQKIWNFYBKSBJ-UHFFFAOYSA-O

Smiles

F[B-](F)(F)F.CCCCOc1cc([N+]#N)c(OCCCC)cc1NC(=O)c1ccccc1

InChI

InChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/p+1

Property Name	Value
Molecular Formula	C21H26N3O3
Molecular Weight	368.2
AlogP	6.08
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	82.11
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H26N3O3

Molecular Weight

368.2

AlogP

6.08

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

82.11

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85099-30-5
NORMAN SUSDAT
PubChem	16205576
ChemSpider	17333773.0

Resources

Reference

CAS NUMBER

85099-30-5

NORMAN SUSDAT

PubChem

16205576

ChemSpider

17333773.0

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, 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

4-(BENZOYLAMINO)-2,5-DIBUTOXYBENZENEDIAZONIUM TETRAFLUOROBORATE

Structure

Physicochemical Descriptors

Cross References