EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NT0758136A

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NT0758136A


InChI Key	DIRNVHCNISKNQF-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1Cc2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C13H8Cl2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2

InChI Key

DIRNVHCNISKNQF-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1Cc2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C13H8Cl2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2

Property Name	Value
Molecular Formula	C13H8Cl2N2O6
Molecular Weight	357.98
AlogP	3.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	126.74
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H8Cl2N2O6

Molecular Weight

357.98

AlogP

3.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

126.74

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	39224-48-1
NORMAN SUSDAT
FDA SRS	NT0758136A

Resources

Reference

CAS NUMBER

39224-48-1

NORMAN SUSDAT

FDA SRS

NT0758136A

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

NITROCLOFENE

Structure

Physicochemical Descriptors

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