EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VT5HT3L4XS
EPA CompTox	DTXSID70187711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VT5HT3L4XS

EPA CompTox

DTXSID70187711


InChI Key	BPRVACYIWCWMTJ-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=CNc1cccc(Cl)c1)C(=O)OCC
InChI	InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3

InChI Key

BPRVACYIWCWMTJ-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=CNc1cccc(Cl)c1)C(=O)OCC

InChI

InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H16Cl1N1O4
Molecular Weight	297.08
AlogP	2.76
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	64.63
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H16Cl1N1O4

Molecular Weight

297.08

AlogP

2.76

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

64.63

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3412-99-5
NORMAN SUSDAT
FDA SRS	VT5HT3L4XS
PubChem	94808
ChemSpider	85541.0

Resources

Reference

CAS NUMBER

3412-99-5

NORMAN SUSDAT

FDA SRS

VT5HT3L4XS

PubChem

94808

ChemSpider

85541.0

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 ((M-CHLOROANILINO)METHYLENE)MALONATE

Structure

Physicochemical Descriptors

Cross References