EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S82D4U42AT
EPA CompTox	DTXSID20212845

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S82D4U42AT

EPA CompTox

DTXSID20212845


InChI Key	JIMMXKUAHBEQPE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cccc2)cc1
InChI	InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)30-27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3

InChI Key

JIMMXKUAHBEQPE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cccc2)cc1

InChI

InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)30-27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3

Property Name	Value
Molecular Formula	C28H42O2
Molecular Weight	410.32
AlogP	9.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C28H42O2

Molecular Weight

410.32

AlogP

9.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	6343-74-4
NORMAN SUSDAT
FDA SRS	S82D4U42AT
PubChem	80657
ChemSpider	72842.0

Resources

Reference

CAS NUMBER

6343-74-4

NORMAN SUSDAT

FDA SRS

S82D4U42AT

PubChem

80657

ChemSpider

72842.0

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

2-NAPHTHYL STEARATE

Structure

Physicochemical Descriptors

Cross References