EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	5ASJ6HUZ7D
EPA CompTox	DTXSID7022966

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

5ASJ6HUZ7D

EPA CompTox

DTXSID7022966


InChI Key	ODQWQRRAPPTVAG-GZTJUZNOSA-N
Smiles	CN(C)CCC=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2
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-GZTJUZNOSA-N

Smiles

CN(C)CCC=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2

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 Formula	C19H21NO
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 Formula

C19H21NO

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	1668-19-5
NORMAN SUSDAT
FDA SRS	5ASJ6HUZ7D
PubChem	667477
ChemSpider	580858.0

Resources

Reference

CAS NUMBER

1668-19-5

NORMAN SUSDAT

FDA SRS

5ASJ6HUZ7D

PubChem

667477

ChemSpider

580858.0

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

DOXEPINE

Structure

Physicochemical Descriptors

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