EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M5ALL8HH3G
EPA CompTox	DTXSID00241416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M5ALL8HH3G

EPA CompTox

DTXSID00241416


InChI Key	SAXSJUKXNJYCBO-UHFFFAOYSA-N
Smiles	COc1c(ccc(c1Oc1ccc(Cl)cc1)[N+](=O)[O-])N(C)C
InChI	InChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3

InChI Key

SAXSJUKXNJYCBO-UHFFFAOYSA-N

Smiles

COc1c(ccc(c1Oc1ccc(Cl)cc1)[N+](=O)[O-])N(C)C

InChI

InChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3

Property Name	Value
Molecular Formula	C15H15Cl1N2O4
Molecular Weight	322.07
AlogP	4.12
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	64.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H15Cl1N2O4

Molecular Weight

322.07

AlogP

4.12

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

64.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94313-75-4
NORMAN SUSDAT
FDA SRS	M5ALL8HH3G
PubChem	3024306
ChemSpider	2290266.0

Resources

Reference

CAS NUMBER

94313-75-4

NORMAN SUSDAT

FDA SRS

M5ALL8HH3G

PubChem

3024306

ChemSpider

2290266.0

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

3-(4-CHLOROPHENOXY)-2-METHOXY-N,N-DIMETHYL-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References