EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	I5A4YN0EQQ
EPA CompTox	DTXSID60244165

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

I5A4YN0EQQ

EPA CompTox

DTXSID60244165


InChI Key	FELGMEQIXOGIFQ-ZDUSSCGKSA-N
Smiles	CN1C2=C(C3=CC=CC=C13)C(=O)[C@H](CN1C=CN=C1C)CC2
InChI	InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1

InChI Key

FELGMEQIXOGIFQ-ZDUSSCGKSA-N

Smiles

CN1C2=C(C3=CC=CC=C13)C(=O)[C@H](CN1C=CN=C1C)CC2

InChI

InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1

Property Name	Value
Molecular Formula	C18H19N3O
Molecular Weight	293.15
AlogP	3.13
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	39.82
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H19N3O

Molecular Weight

293.15

AlogP

3.13

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

39.82

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	99614-58-1
NORMAN SUSDAT
FDA SRS	I5A4YN0EQQ

Resources

Reference

CAS NUMBER

99614-58-1

NORMAN SUSDAT

FDA SRS

I5A4YN0EQQ

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

ONDANSETRON, (3S)-

Structure

Physicochemical Descriptors

Cross References