EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5F7PJF6AA4
EPA CompTox	DTXSID801025584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5F7PJF6AA4

EPA CompTox

DTXSID801025584


InChI Key	LKLYETYHDMXRAF-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Oc1ccccc1C(O)=O
InChI	InChI=1S/C15H20O4/c1-2-3-4-5-6-11-14(16)19-13-10-8-7-9-12(13)15(17)18/h7-10H,2-6,11H2,1H3,(H,17,18)

InChI Key

LKLYETYHDMXRAF-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)Oc1ccccc1C(O)=O

InChI

InChI=1S/C15H20O4/c1-2-3-4-5-6-11-14(16)19-13-10-8-7-9-12(13)15(17)18/h7-10H,2-6,11H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H20O4
Molecular Weight	264.14
AlogP	3.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	63.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H20O4

Molecular Weight

264.14

AlogP

3.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

63.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	78418-01-6
NORMAN SUSDAT
FDA SRS	5F7PJF6AA4
PubChem	3053800
ChemSpider	2315481.0

Resources

Reference

CAS NUMBER

78418-01-6

NORMAN SUSDAT

FDA SRS

5F7PJF6AA4

PubChem

3053800

ChemSpider

2315481.0

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

CAPRYLOYL SALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References