EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BJ6WN7Q8E2
EPA CompTox	DTXSID80180470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BJ6WN7Q8E2

EPA CompTox

DTXSID80180470


InChI Key	AGTISSMCQXEKEI-UHFFFAOYSA-N
Smiles	CCOC(=O)C(Cc1cc(Cl)c(N)cc1)C(=O)OCC
InChI	InChI=1S/C14H18ClNO4/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10H,3-4,7,16H2,1-2H3

InChI Key

AGTISSMCQXEKEI-UHFFFAOYSA-N

Smiles

CCOC(=O)C(Cc1cc(Cl)c(N)cc1)C(=O)OCC

InChI

InChI=1S/C14H18ClNO4/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10H,3-4,7,16H2,1-2H3

Property Name	Value
Molecular Formula	C14H18Cl1N1O4
Molecular Weight	299.09
AlogP	2.21
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	78.62
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H18Cl1N1O4

Molecular Weight

299.09

AlogP

2.21

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

78.62

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	25814-36-2
NORMAN SUSDAT
FDA SRS	BJ6WN7Q8E2
PubChem	117643
ChemSpider	82535.0

Resources

Reference

CAS NUMBER

25814-36-2

NORMAN SUSDAT

FDA SRS

BJ6WN7Q8E2

PubChem

117643

ChemSpider

82535.0

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

DIETHYL (4-AMINO-3-CHLOROPHENYL)METHYLMALONATE

Structure

Physicochemical Descriptors

Cross References