EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	12560F0TF1
EPA CompTox	DTXSID20188672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

12560F0TF1

EPA CompTox

DTXSID20188672


InChI Key	ARFVNQPBJMMWIM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(CC)(CC)NC(=O)c1c(O)c2c(cccc2)c(Cl)c1
InChI	InChI=1S/C37H60ClNO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-37(5-2,6-3)39-36(41)33-30-34(38)31-27-24-25-28-32(31)35(33)40/h24-25,27-28,30,40H,4-23,26,29H2,1-3H3,(H,39,41)

InChI Key

ARFVNQPBJMMWIM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(CC)(CC)NC(=O)c1c(O)c2c(cccc2)c(Cl)c1

InChI

InChI=1S/C37H60ClNO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-37(5-2,6-3)39-36(41)33-30-34(38)31-27-24-25-28-32(31)35(33)40/h24-25,27-28,30,40H,4-23,26,29H2,1-3H3,(H,39,41)

Property Name	Value
Molecular Formula	C37H60Cl1N1O2
Molecular Weight	585.43
AlogP	12.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	52.82
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C37H60Cl1N1O2

Molecular Weight

585.43

AlogP

12.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

52.82

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	35185-58-1
NORMAN SUSDAT
FDA SRS	12560F0TF1
PubChem	3015745
ChemSpider	2283818.0

Resources

Reference

CAS NUMBER

35185-58-1

NORMAN SUSDAT

FDA SRS

12560F0TF1

PubChem

3015745

ChemSpider

2283818.0

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

4-CHLORO-N-(1,1-DIETHYLDOCOSYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References