EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5U5R396S8D
EPA CompTox	DTXSID3042265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5U5R396S8D

EPA CompTox

DTXSID3042265


InChI Key	WGVWLKXZBUVUAM-UHFFFAOYSA-N
Smiles	CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl
InChI	InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)

InChI Key

WGVWLKXZBUVUAM-UHFFFAOYSA-N

Smiles

CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl

InChI

InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)

Property Name	Value
Molecular Formula	C13H18Cl1N1O1
Molecular Weight	239.11
AlogP	4.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	32.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18Cl1N1O1

Molecular Weight

239.11

AlogP

4.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

32.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2307-68-8
NORMAN SUSDAT
FDA SRS	5U5R396S8D
PubChem	16826
ChemSpider	15945.0

Resources

Reference

CAS NUMBER

2307-68-8

NORMAN SUSDAT

FDA SRS

5U5R396S8D

PubChem

16826

ChemSpider

15945.0

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

PENTANOCHLOR

Structure

Physicochemical Descriptors

Cross References