EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30293645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30293645


InChI Key	QEFIUSZAQVMYNY-UHFFFAOYSA-N
Smiles	CCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI	InChI=1S/C18H22ClNO2/c1-2-3-4-5-6-9-12-20-16-15(19)17(21)13-10-7-8-11-14(13)18(16)22/h7-8,10-11,20H,2-6,9,12H2,1H3

InChI Key

QEFIUSZAQVMYNY-UHFFFAOYSA-N

Smiles

CCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C18H22ClNO2/c1-2-3-4-5-6-9-12-20-16-15(19)17(21)13-10-7-8-11-14(13)18(16)22/h7-8,10-11,20H,2-6,9,12H2,1H3

Property Name	Value
Molecular Formula	C18H22Cl1N1O2
Molecular Weight	319.13
AlogP	4.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	46.17
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H22Cl1N1O2

Molecular Weight

319.13

AlogP

4.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

46.17

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	22272-18-0
NORMAN SUSDAT
PubChem	260188
ChemSpider	228366.0

Resources

Reference

CAS NUMBER

22272-18-0

NORMAN SUSDAT

PubChem

260188

ChemSpider

228366.0

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

2-CHLORO-3-(OCTYLAMINO)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE

Structure

Physicochemical Descriptors

Cross References