EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6TT5B5JCX
EPA CompTox	DTXSID2066309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6TT5B5JCX

EPA CompTox

DTXSID2066309


InChI Key	GCAVNCINXJNLED-UHFFFAOYSA-N
Smiles	Nc1c(cc(Cl)cc1)/C(=N/O)/c1ccccc1
InChI	InChI=1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+

InChI Key

GCAVNCINXJNLED-UHFFFAOYSA-N

Smiles

Nc1c(cc(Cl)cc1)/C(=N/O)/c1ccccc1

InChI

InChI=1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+

Property Name	Value
Molecular Formula	C13H11Cl1N2O1
Molecular Weight	246.06
AlogP	3.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11Cl1N2O1

Molecular Weight

246.06

AlogP

3.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	18097-52-4
NORMAN SUSDAT
FDA SRS	P6TT5B5JCX
PubChem	86654
ChemSpider	26985.0

Resources

Reference

CAS NUMBER

18097-52-4

NORMAN SUSDAT

FDA SRS

P6TT5B5JCX

PubChem

86654

ChemSpider

26985.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHANONE, (2-AMINO-5-CHLOROPHENYL)PHENYL-, OXIME

Structure

Physicochemical Descriptors

Cross References