EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	IJN7TXF3HK
EPA CompTox	DTXSID80894040

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

IJN7TXF3HK

EPA CompTox

DTXSID80894040


InChI Key	HJCSQOSWSRPBOU-XTXNWKRWSA-N
Smiles	[H][C@@]12C[C@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H]3NC[C@H](O3)[C@]12C
InChI	InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1

InChI Key

HJCSQOSWSRPBOU-XTXNWKRWSA-N

Smiles

[H][C@@]12C[C@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H]3NC[C@H](O3)[C@]12C

InChI

InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H31NO2
Molecular Weight	305.24
AlogP	2.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	41.49
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H31NO2

Molecular Weight

305.24

AlogP

2.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

41.49

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	467-51-6
NORMAN SUSDAT
FDA SRS	IJN7TXF3HK

Resources

Reference

CAS NUMBER

467-51-6

NORMAN SUSDAT

FDA SRS

IJN7TXF3HK

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

SAMANDARINE

Structure

Physicochemical Descriptors

Cross References