EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90235046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90235046


InChI Key	VOIGUAXCQHBXKC-UHFFFAOYSA-N
Smiles	F[B-](F)(F)F.COc1c(cc(Sc2ccc(C)cc2)c(c1)[N+]#N)N1CCOCC1
InChI	InChI=1S/C18H20N3O2S/c1-13-3-5-14(6-4-13)24-18-12-16(21-7-9-23-10-8-21)17(22-2)11-15(18)20-19/h3-6,11-12H,7-10H2,1-2H3/q+1

InChI Key

VOIGUAXCQHBXKC-UHFFFAOYSA-N

Smiles

F[B-](F)(F)F.COc1c(cc(Sc2ccc(C)cc2)c(c1)[N+]#N)N1CCOCC1

InChI

InChI=1S/C18H20N3O2S/c1-13-3-5-14(6-4-13)24-18-12-16(21-7-9-23-10-8-21)17(22-2)11-15(18)20-19/h3-6,11-12H,7-10H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C18H20N3O2S1
Molecular Weight	342.13
AlogP	4.48
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	49.85
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H20N3O2S1

Molecular Weight

342.13

AlogP

4.48

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

49.85

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	85750-32-9
NORMAN SUSDAT
PubChem	16205640
ChemSpider	17333834.0

Resources

Reference

CAS NUMBER

85750-32-9

NORMAN SUSDAT

PubChem

16205640

ChemSpider

17333834.0

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

5-METHOXY-4-(MORPHOLIN-4-YL)-2-((P-TOLYL)THIO)BENZENEDIAZONIUM TETRAFLUOROBORATE

Structure

Physicochemical Descriptors

Cross References