EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	R6TF0B136Q
EPA CompTox	DTXSID50231827

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

R6TF0B136Q

EPA CompTox

DTXSID50231827


InChI Key	NLYNIRQVMRLPIQ-LTLPSTFDSA-N
Smiles	CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChI	InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16-,17-/m1/s1

InChI Key

NLYNIRQVMRLPIQ-LTLPSTFDSA-N

Smiles

CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

InChI

InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16-,17-/m1/s1

Property Name	Value
Molecular Formula	C17H28O5
Molecular Weight	312.19
AlogP	3.23
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	46.15
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H28O5

Molecular Weight

312.19

AlogP

3.23

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

46.15

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	82534-75-6
NORMAN SUSDAT
FDA SRS	R6TF0B136Q

Resources

Reference

CAS NUMBER

82534-75-6

NORMAN SUSDAT

FDA SRS

R6TF0B136Q

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

ALPHA-ARTEETHER

Structure

Physicochemical Descriptors

Cross References