EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070278


InChI Key	BZOKRYKBBHMPEQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(O)c2c(cccc2)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C47H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-48(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47(51)44-41-45(49(52)53)42-37-33-34-38-43(42)46(44)50/h33-34,37-38,41,50H,3-32,35-36,39-40H2,1-2H3

InChI Key

BZOKRYKBBHMPEQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(O)c2c(cccc2)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C47H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-48(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47(51)44-41-45(49(52)53)42-37-33-34-38-43(42)46(44)50/h33-34,37-38,41,50H,3-32,35-36,39-40H2,1-2H3

Property Name	Value
Molecular Formula	C47H80N2O4
Molecular Weight	736.61
AlogP	15.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	83.68
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C47H80N2O4

Molecular Weight

736.61

AlogP

15.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

83.68

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	65208-16-4
NORMAN SUSDAT
PubChem	103322
ChemSpider	93297.0

Resources

Reference

CAS NUMBER

65208-16-4

NORMAN SUSDAT

PubChem

103322

ChemSpider

93297.0

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

2-NAPHTHALENECARBOXAMIDE, 1-HYDROXY-4-NITRO-N,N-DIOCTADECYL-

Structure

Physicochemical Descriptors

Cross References