EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B48UDZ8JM6
EPA CompTox	DTXSID9064479

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B48UDZ8JM6

EPA CompTox

DTXSID9064479


InChI Key	JVPIIQSFMRUIAP-UHFFFAOYSA-N
Smiles	CC(=O)/C(=NO)/C(=O)c1ccccc1
InChI	InChI=1S/C10H9NO3/c1-7(12)9(11-14)10(13)8-5-3-2-4-6-8/h2-6,14H,1H3/b11-9+

InChI Key

JVPIIQSFMRUIAP-UHFFFAOYSA-N

Smiles

CC(=O)/C(=NO)/C(=O)c1ccccc1

InChI

InChI=1S/C10H9NO3/c1-7(12)9(11-14)10(13)8-5-3-2-4-6-8/h2-6,14H,1H3/b11-9+

Property Name	Value
Molecular Formula	C10H9N1O3
Molecular Weight	191.06
AlogP	1.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	66.73
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9N1O3

Molecular Weight

191.06

AlogP

1.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

66.73

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6797-44-0
NORMAN SUSDAT
FDA SRS	B48UDZ8JM6
PubChem	6803989
ChemSpider	4911599.0

Resources

Reference

CAS NUMBER

6797-44-0

NORMAN SUSDAT

FDA SRS

B48UDZ8JM6

PubChem

6803989

ChemSpider

4911599.0

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

1,2,3-BUTANETRIONE, 1-PHENYL-, 2-OXIME

Structure

Physicochemical Descriptors

Cross References