EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VO5437P1A2
EPA CompTox	DTXSID6058055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VO5437P1A2

EPA CompTox

DTXSID6058055


InChI Key	DXXVCXKMSWHGTF-UHFFFAOYSA-N
Smiles	COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChI	InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3

InChI Key

DXXVCXKMSWHGTF-UHFFFAOYSA-N

Smiles

COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

InChI

InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3

Property Name	Value
Molecular Formula	C13H9Cl2N1O4
Molecular Weight	312.99
AlogP	4.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	61.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H9Cl2N1O4

Molecular Weight

312.99

AlogP

4.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

61.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	32861-85-1
NORMAN SUSDAT
FDA SRS	VO5437P1A2
PubChem	36250
ChemSpider	33334.0

Resources

Reference

CAS NUMBER

32861-85-1

NORMAN SUSDAT

FDA SRS

VO5437P1A2

PubChem

36250

ChemSpider

33334.0

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

CHLOMETHOXYFEN

Structure

Physicochemical Descriptors

Cross References