EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U79T955O9J
EPA CompTox	DTXSID9032539

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U79T955O9J

EPA CompTox

DTXSID9032539


InChI Key	WFKSADNZWSKCRZ-UHFFFAOYSA-N
Smiles	CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC
InChI	InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3

InChI Key

WFKSADNZWSKCRZ-UHFFFAOYSA-N

Smiles

CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC

InChI

InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3

Property Name	Value
Molecular Formula	C16H22Cl1N1O3
Molecular Weight	311.13
AlogP	2.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	46.61
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22Cl1N1O3

Molecular Weight

311.13

AlogP

2.95

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

46.61

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	38727-55-8
NORMAN SUSDAT
FDA SRS	U79T955O9J
PubChem	38090
ChemSpider	34920.0

Resources

Reference

CAS NUMBER

38727-55-8

NORMAN SUSDAT

FDA SRS

U79T955O9J

PubChem

38090

ChemSpider

34920.0

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, 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, 3 November 2025

DIETHATYL-ETHYL

Structure

Physicochemical Descriptors

Cross References