EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10276794

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10276794


InChI Key	DCINQANYMBYYCH-UHFFFAOYSA-N
Smiles	[H]C12CCC([H])(CC(C1)OC(=O)CC1=CC=CC=C1)N2C
InChI	InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3

InChI Key

DCINQANYMBYYCH-UHFFFAOYSA-N

Smiles

[H]C12CCC([H])(CC(C1)OC(=O)CC1=CC=CC=C1)N2C

InChI

InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3

Property Name	Value
Molecular Formula	C16H21NO2
Molecular Weight	259.16
AlogP	2.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	29.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H21NO2

Molecular Weight

259.16

AlogP

2.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

29.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1690-22-8
NORMAN SUSDAT
PubChem	11086474
ChemSpider	23254640.0

Resources

Reference

CAS NUMBER

1690-22-8

NORMAN SUSDAT

PubChem

11086474

ChemSpider

23254640.0

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

PHENYLACETOXYTROPANE

Structure

Physicochemical Descriptors

Cross References