EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FLW4P997AO
EPA CompTox	DTXSID5051860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FLW4P997AO

EPA CompTox

DTXSID5051860


InChI Key	JIRNEODMTPGRGV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCc1ccccc1
InChI	InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3

InChI Key

JIRNEODMTPGRGV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCc1ccccc1

InChI

InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3

Property Name	Value
Molecular Formula	C21H36
Molecular Weight	288.28
AlogP	7.32
Number of Rotational Bond	14.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C21H36

Molecular Weight

288.28

AlogP

7.32

Number of Rotational Bond

14.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2131-18-2
NORMAN SUSDAT
FDA SRS	FLW4P997AO
PubChem	16476
ChemSpider	15618.0

Resources

Reference

CAS NUMBER

2131-18-2

NORMAN SUSDAT

FDA SRS

FLW4P997AO

PubChem

16476

ChemSpider

15618.0

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

PENTADECYLBENZENE

Structure

Physicochemical Descriptors

Cross References