EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	1XQ28IQ8WA
EPA CompTox	DTXSID60429536

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

1XQ28IQ8WA

EPA CompTox

DTXSID60429536


InChI Key	HISDAJRMKAJROU-PTNZTPPNSA-N
Smiles	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C3=COC=C3)[N@@+]2([O-])C1
InChI	InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1

InChI Key

HISDAJRMKAJROU-PTNZTPPNSA-N

Smiles

C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C3=COC=C3)[N@@+]2([O-])C1

InChI

InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1

Property Name	Value
Molecular Formula	C15H23NO2
Molecular Weight	249.17
AlogP	3.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	36.2
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H23NO2

Molecular Weight

249.17

AlogP

3.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

36.2

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	468-89-3
NORMAN SUSDAT
FDA SRS	1XQ28IQ8WA
PubChem	9548786
ChemSpider	7827709.0

Resources

Reference

CAS NUMBER

468-89-3

NORMAN SUSDAT

FDA SRS

1XQ28IQ8WA

PubChem

9548786

ChemSpider

7827709.0

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

NUPHARIDINE

Structure

Physicochemical Descriptors

Cross References