EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	8P1DJD416I
EPA CompTox	DTXSID50415266

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

8P1DJD416I

EPA CompTox

DTXSID50415266


InChI Key	UGJAEDFOKNAMQD-QXPKXGMISA-N
Smiles	CCCCCCCC=C/CC#CC#C[C@H](O)C=C
InChI	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1

InChI Key

UGJAEDFOKNAMQD-QXPKXGMISA-N

Smiles

CCCCCCCC=C/CC#CC#C[C@H](O)C=C

InChI

InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1

Property Name	Value
Molecular Formula	C17H24O
Molecular Weight	244.18
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	20.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H24O

Molecular Weight

244.18

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

20.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	21852-80-2
NORMAN SUSDAT
FDA SRS	8P1DJD416I

Resources

Reference

CAS NUMBER

21852-80-2

NORMAN SUSDAT

FDA SRS

8P1DJD416I

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

PANAXYNOL

Structure

Physicochemical Descriptors

Cross References