EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	DC3Z5425Y5
EPA CompTox	DTXSID30908464

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

DC3Z5425Y5

EPA CompTox

DTXSID30908464


InChI Key	YYWGABLTRMRUIT-HWWQOWPSSA-N
Smiles	CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChI	InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

InChI Key

YYWGABLTRMRUIT-HWWQOWPSSA-N

Smiles

CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23

InChI

InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

Property Name	Value
Molecular Formula	C16H20N2O
Molecular Weight	256.16
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	45.15
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H20N2O

Molecular Weight

256.16

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

45.15

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	103548-82-9
NORMAN SUSDAT
FDA SRS	DC3Z5425Y5
PubChem	5462442
ChemSpider	16744040.0

Resources

Reference

CAS NUMBER

103548-82-9

NORMAN SUSDAT

FDA SRS

DC3Z5425Y5

PubChem

5462442

ChemSpider

16744040.0

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

HUPERZINE B

Structure

Physicochemical Descriptors

Cross References