EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00173864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00173864


InChI Key	BKWIMUORHSANHY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2cc1
InChI	InChI=1S/C29H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-30-29(32)27-23-22-25-20-17-18-21-26(25)28(27)31/h17-18,20-23,31H,2-16,19,24H2,1H3,(H,30,32)

InChI Key

BKWIMUORHSANHY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2cc1

InChI

InChI=1S/C29H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-30-29(32)27-23-22-25-20-17-18-21-26(25)28(27)31/h17-18,20-23,31H,2-16,19,24H2,1H3,(H,30,32)

Property Name	Value
Molecular Formula	C29H45N1O2
Molecular Weight	439.35
AlogP	9.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	52.82
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H45N1O2

Molecular Weight

439.35

AlogP

9.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

52.82

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	20043-92-9
NORMAN SUSDAT
PubChem	88341
ChemSpider	79697.0

Resources

Reference

CAS NUMBER

20043-92-9

NORMAN SUSDAT

PubChem

88341

ChemSpider

79697.0

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

1-HYDROXY-N-OCTADECYLNAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References