EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	5O258V0L5T
EPA CompTox	DTXSID901023824

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

5O258V0L5T

EPA CompTox

DTXSID901023824


InChI Key	UVHGSMZRSVGWDJ-LKQNJMEQSA-N
Smiles	C/C=C(C)/C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12+

InChI Key

UVHGSMZRSVGWDJ-LKQNJMEQSA-N

Smiles

C/C=C(C)/C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C

InChI

InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12+

Property Name	Value
Molecular Formula	C13H21NO2
Molecular Weight	223.16
AlogP	2.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H21NO2

Molecular Weight

223.16

AlogP

2.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	533-08-4
NORMAN SUSDAT
FDA SRS	5O258V0L5T
PubChem	12444363
ChemSpider	20120130.0

Resources

Reference

CAS NUMBER

533-08-4

NORMAN SUSDAT

FDA SRS

5O258V0L5T

PubChem

12444363

ChemSpider

20120130.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

TROPIGLINE

Structure

Physicochemical Descriptors

Cross References