EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069865


InChI Key	YQEWWWGIXNSFGR-UHFFFAOYSA-N
Smiles	CC1(C)CC(=O)C(N=Nc2c(cc(Cl)cc2)[N+](=O)[O-])C(=O)C1
InChI	InChI=1S/C14H14ClN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-9-4-3-8(15)5-10(9)18(21)22/h3-5,13H,6-7H2,1-2H3/b17-16+

InChI Key

YQEWWWGIXNSFGR-UHFFFAOYSA-N

Smiles

CC1(C)CC(=O)C(N=Nc2c(cc(Cl)cc2)[N+](=O)[O-])C(=O)C1

InChI

InChI=1S/C14H14ClN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-9-4-3-8(15)5-10(9)18(21)22/h3-5,13H,6-7H2,1-2H3/b17-16+

Property Name	Value
Molecular Formula	C14H14Cl1N3O4
Molecular Weight	323.07
AlogP	3.66
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	102.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14Cl1N3O4

Molecular Weight

323.07

AlogP

3.66

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

102.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63467-06-1
NORMAN SUSDAT
PubChem	113247
ChemSpider	101494.0

Resources

Reference

CAS NUMBER

63467-06-1

NORMAN SUSDAT

PubChem

113247

ChemSpider

101494.0

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

1,3-CYCLOHEXANEDIONE, 2-[(4-CHLORO-2-NITROPHENYL)AZO]-5,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References