EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80167382

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80167382


InChI Key	MNYARIILPGRTQL-WPRPVWTQSA-N
Smiles	C[C@H]1[C@H](OC(=O)N1C)C1=CC=CC=C1
InChI	InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1

InChI Key

MNYARIILPGRTQL-WPRPVWTQSA-N

Smiles

C[C@H]1[C@H](OC(=O)N1C)C1=CC=CC=C1

InChI

InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1

Property Name	Value
Molecular Formula	C11H13NO2
Molecular Weight	191.09
AlogP	2.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.54
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13NO2

Molecular Weight

191.09

AlogP

2.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.54

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	16251-46-0
NORMAN SUSDAT
PubChem	161171
ChemSpider	141584.0

Resources

Reference

CAS NUMBER

16251-46-0

NORMAN SUSDAT

PubChem

161171

ChemSpider

141584.0

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

EPHEDROXANE

Structure

Physicochemical Descriptors

Cross References