EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals
Molecule Category	Free-form
UNII	19936LIY2V
EPA CompTox	DTXSID4021684

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals

Molecule Category

Free-form

UNII

19936LIY2V

EPA CompTox

DTXSID4021684


InChI Key	SZHOJFHSIKHZHA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(=O)O
InChI	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

InChI Key

SZHOJFHSIKHZHA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H26O2
Molecular Weight	214.19
AlogP	4.38
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H26O2

Molecular Weight

214.19

AlogP

4.38

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	638-53-9
NORMAN SUSDAT
FDA SRS	19936LIY2V
PubChem	12530
ChemSpider	12013.0

Resources

Reference

CAS NUMBER

638-53-9

NORMAN SUSDAT

FDA SRS

19936LIY2V

PubChem

12530

ChemSpider

12013.0

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

TRIDECANOIC ACID

Structure

Physicochemical Descriptors

Cross References