EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T2T4N8T6L7
EPA CompTox	DTXSID60225893

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T2T4N8T6L7

EPA CompTox

DTXSID60225893


InChI Key	BXJYXMAJSAZMOY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCNC(=O)c1c(O)c2c(cccc2)c(Cl)c1
InChI	InChI=1S/C27H40ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-27(31)24-21-25(28)22-18-15-16-19-23(22)26(24)30/h15-16,18-19,21,30H,2-14,17,20H2,1H3,(H,29,31)

InChI Key

BXJYXMAJSAZMOY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCNC(=O)c1c(O)c2c(cccc2)c(Cl)c1

InChI

InChI=1S/C27H40ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-27(31)24-21-25(28)22-18-15-16-19-23(22)26(24)30/h15-16,18-19,21,30H,2-14,17,20H2,1H3,(H,29,31)

Property Name	Value
Molecular Formula	C27H40Cl1N1O2
Molecular Weight	445.27
AlogP	8.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	52.82
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H40Cl1N1O2

Molecular Weight

445.27

AlogP

8.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

52.82

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	74918-83-5
NORMAN SUSDAT
FDA SRS	T2T4N8T6L7
PubChem	3086010
ChemSpider	2342731.0

Resources

Reference

CAS NUMBER

74918-83-5

NORMAN SUSDAT

FDA SRS

T2T4N8T6L7

PubChem

3086010

ChemSpider

2342731.0

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-HEXADECYL-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References