EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	352ZYP854D
EPA CompTox	DTXSID4057928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

352ZYP854D

EPA CompTox

DTXSID4057928


InChI Key	CSWIKHNSBZVWNQ-UHFFFAOYSA-N
Smiles	ClCC(=O)N(CCOCC)C(=C(C)C)c1ccccc1
InChI	InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3

InChI Key

CSWIKHNSBZVWNQ-UHFFFAOYSA-N

Smiles

ClCC(=O)N(CCOCC)C(=C(C)C)c1ccccc1

InChI

InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3

Property Name	Value
Molecular Formula	C16H22Cl1N1O2
Molecular Weight	295.13
AlogP	3.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	29.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H22Cl1N1O2

Molecular Weight

295.13

AlogP

3.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

29.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	106700-29-2
NORMAN SUSDAT
FDA SRS	352ZYP854D
PubChem	6450826
ChemSpider	4953376.0

Resources

Reference

CAS NUMBER

106700-29-2

NORMAN SUSDAT

FDA SRS

352ZYP854D

PubChem

6450826

ChemSpider

4953376.0

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

PETHOXAMID

Structure

Physicochemical Descriptors

Cross References