EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	8H693KBS2W
EPA CompTox	DTXSID00168078

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

8H693KBS2W

EPA CompTox

DTXSID00168078


InChI Key	ADFWQBGTDJIESE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI	InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

InChI Key

ADFWQBGTDJIESE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI

InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

Property Name	Value
Molecular Formula	C22H36O3
Molecular Weight	348.27
AlogP	6.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	57.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H36O3

Molecular Weight

348.27

AlogP

6.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

57.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	16611-84-0
NORMAN SUSDAT
FDA SRS	8H693KBS2W
PubChem	167551
ChemSpider	146579.0

Resources

Reference

CAS NUMBER

16611-84-0

NORMAN SUSDAT

FDA SRS

8H693KBS2W

PubChem

167551

ChemSpider

146579.0

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

6-PENTADECYLSALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References