EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	F96TTB8728
EPA CompTox	DTXSID301318253

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

F96TTB8728

EPA CompTox

DTXSID301318253


InChI Key	ODQWQRRAPPTVAG-BOPFTXTBSA-N
Smiles	CN(C)CC/C=C1/c2ccccc2COc2ccccc12
InChI	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

InChI Key

ODQWQRRAPPTVAG-BOPFTXTBSA-N

Smiles

CN(C)CC/C=C1/c2ccccc2COc2ccccc12

InChI

InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

Property Name	Value
Molecular Weight	279.16
AlogP	3.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	12.47
Heavy Atoms	21.0

Property Name

Value

Molecular Weight

279.16

AlogP

3.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

12.47

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3607-18-9
NORMAN SUSDAT
FDA SRS	F96TTB8728
PubChem	667468

Resources

Reference

CAS NUMBER

3607-18-9

NORMAN SUSDAT

FDA SRS

F96TTB8728

PubChem

667468

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

CIDOXEPIN

Structure

Physicochemical Descriptors

Cross References