EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50222715

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50222715


InChI Key	IFGRPNIAGKTMCH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC1=CC(O)=CC=C1
InChI	InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

InChI Key

IFGRPNIAGKTMCH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC1=CC(O)=CC=C1

InChI

InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

Property Name	Value
Molecular Formula	C19H32O
Molecular Weight	276.25
AlogP	6.25
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	20.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H32O

Molecular Weight

276.25

AlogP

6.25

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

20.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	72424-02-3
NORMAN SUSDAT
PubChem	155892
ChemSpider	137312.0

Resources

Reference

CAS NUMBER

72424-02-3

NORMAN SUSDAT

PubChem

155892

ChemSpider

137312.0

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

PHENOL, 3-TRIDECYL-

Structure

Physicochemical Descriptors

Cross References