EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	F1Q54ONN4H
EPA CompTox	DTXSID8032671

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

F1Q54ONN4H

EPA CompTox

DTXSID8032671


InChI Key	ZQEIXNIJLIKNTD-GFCCVEGCSA-N
Smiles	COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C
InChI	InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1

InChI Key

ZQEIXNIJLIKNTD-GFCCVEGCSA-N

Smiles

COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C

InChI

InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1

Property Name	Value
Molecular Formula	C15H21N1O4
Molecular Weight	279.15
AlogP	1.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	55.84
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H21N1O4

Molecular Weight

279.15

AlogP

1.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

55.84

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	70630-17-0
NORMAN SUSDAT
FDA SRS	F1Q54ONN4H
PubChem	11150163
ChemSpider	9325271.0

Resources

Reference

CAS NUMBER

70630-17-0

NORMAN SUSDAT

FDA SRS

F1Q54ONN4H

PubChem

11150163

ChemSpider

9325271.0

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

METALAXYL-M

Structure

Physicochemical Descriptors

Cross References