EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	A9N9FB9DPG
EPA CompTox	DTXSID70896917

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

A9N9FB9DPG

EPA CompTox

DTXSID70896917


InChI Key	RYAHJFGVOCZDEI-HJRIULOKSA-N
Smiles	[H][C@@]12CC[C@@]3([H])[C@@]4([H])[C@H](C(C)C)[C@]([H])(OC4=O)[C@@]([H])(N(C)C1)[C@@]23C
InChI	InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1

InChI Key

RYAHJFGVOCZDEI-HJRIULOKSA-N

Smiles

[H][C@@]12CC[C@@]3([H])[C@@]4([H])[C@H](C(C)C)[C@]([H])(OC4=O)[C@@]([H])(N(C)C1)[C@@]23C

InChI

InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H25NO2
Molecular Weight	263.19
AlogP	2.16
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	29.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H25NO2

Molecular Weight

263.19

AlogP

2.16

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

29.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2115-91-5
NORMAN SUSDAT
FDA SRS	A9N9FB9DPG

Resources

Reference

CAS NUMBER

2115-91-5

NORMAN SUSDAT

FDA SRS

A9N9FB9DPG

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

DENDROBINE

Structure

Physicochemical Descriptors

Cross References