EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10352926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10352926


InChI Key	BBKNLCMVMVDRJA-UHFFFAOYSA-N
Smiles	COc1ccc(cc1[N+]([O-])=O)C(=O)c1cccc(Cl)c1
InChI	InChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3

InChI Key

BBKNLCMVMVDRJA-UHFFFAOYSA-N

Smiles

COc1ccc(cc1[N+]([O-])=O)C(=O)c1cccc(Cl)c1

InChI

InChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3

Property Name	Value
Molecular Formula	C14H10Cl1N1O4
Molecular Weight	291.03
AlogP	3.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	69.44
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10Cl1N1O4

Molecular Weight

291.03

AlogP

3.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

69.44

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	66938-41-8
NORMAN SUSDAT
PubChem	736109
ChemSpider	643249.0

Resources

Reference

CAS NUMBER

66938-41-8

NORMAN SUSDAT

PubChem

736109

ChemSpider

643249.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(3-CHLOROPHENYL)(4-METHOXY-3-NITROPHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References