EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8070120

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8070120


InChI Key	JSIRUVGNQVWPSE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccccc1Nc1c2ccccc2ccc1
InChI	InChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-13-15-22-27(25)29-28-23-16-20-24-17-12-14-21-26(24)28/h12-17,19-23,29H,2-11,18H2,1H3

InChI Key

JSIRUVGNQVWPSE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccccc1Nc1c2ccccc2ccc1

InChI

InChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-13-15-22-27(25)29-28-23-16-20-24-17-12-14-21-26(24)28/h12-17,19-23,29H,2-11,18H2,1H3

Property Name	Value
Molecular Formula	C28H37N1
Molecular Weight	387.29
AlogP	9.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	12.03
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C28H37N1

Molecular Weight

387.29

AlogP

9.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

12.03

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	64654-05-3
NORMAN SUSDAT
PubChem	116650
ChemSpider	104277.0

Resources

Reference

CAS NUMBER

64654-05-3

NORMAN SUSDAT

PubChem

116650

ChemSpider

104277.0

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-NAPHTHALENAMINE, N-(DODECYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References