EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83D8ZJV2HS
EPA CompTox	DTXSID1063148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83D8ZJV2HS

EPA CompTox

DTXSID1063148


InChI Key	FZIVKDWRLLMSEJ-UHFFFAOYSA-N
Smiles	O/N=C/c1c(Cl)cccc1
InChI	InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H/b9-5+

InChI Key

FZIVKDWRLLMSEJ-UHFFFAOYSA-N

Smiles

O/N=C/c1c(Cl)cccc1

InChI

InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H/b9-5+

Property Name	Value
Molecular Formula	C7H6Cl1N1O1
Molecular Weight	155.01
AlogP	2.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O1

Molecular Weight

155.01

AlogP

2.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3717-26-8
NORMAN SUSDAT
FDA SRS	83D8ZJV2HS
PubChem	96239
ChemSpider	86879.0

Resources

Reference

CAS NUMBER

3717-26-8

NORMAN SUSDAT

FDA SRS

83D8ZJV2HS

PubChem

96239

ChemSpider

86879.0

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

BENZALDEHYDE, 2-CHLORO-, OXIME

Structure

Physicochemical Descriptors

Cross References