EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55ZQC8F9JQ
EPA CompTox	DTXSID7032634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55ZQC8F9JQ

EPA CompTox

DTXSID7032634


InChI Key	BZGLBXYQOMFXAU-UHFFFAOYSA-N
Smiles	CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl
InChI	InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3

InChI Key

BZGLBXYQOMFXAU-UHFFFAOYSA-N

Smiles

CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3

Property Name	Value
Molecular Formula	C16H21Cl2N1O2
Molecular Weight	329.09
AlogP	4.41
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H21Cl2N1O2

Molecular Weight

329.09

AlogP

4.41

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3478-94-2
NORMAN SUSDAT
FDA SRS	55ZQC8F9JQ
PubChem	18996
ChemSpider	17934.0

Resources

Reference

CAS NUMBER

3478-94-2

NORMAN SUSDAT

FDA SRS

55ZQC8F9JQ

PubChem

18996

ChemSpider

17934.0

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

PIPERALIN

Structure

Physicochemical Descriptors

Cross References