EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EY968ED2LD
EPA CompTox	DTXSID1065427

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EY968ED2LD

EPA CompTox

DTXSID1065427


InChI Key	RHJFWUBYCHBQCZ-UHFFFAOYSA-N
Smiles	Cc1c(O)ccc(c1)N=O
InChI	InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3

InChI Key

RHJFWUBYCHBQCZ-UHFFFAOYSA-N

Smiles

Cc1c(O)ccc(c1)N=O

InChI

InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3

Property Name	Value
Molecular Formula	C7H7N1O2
Molecular Weight	137.05
AlogP	2.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H7N1O2

Molecular Weight

137.05

AlogP

2.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13362-33-9
NORMAN SUSDAT
FDA SRS	EY968ED2LD
ChemSpider	21160106.0

Resources

Reference

CAS NUMBER

13362-33-9

NORMAN SUSDAT

FDA SRS

EY968ED2LD

ChemSpider

21160106.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-, 4-OXIME

Structure

Physicochemical Descriptors

Cross References