EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	18213V2KRN
EPA CompTox	DTXSID50193219

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

18213V2KRN

EPA CompTox

DTXSID50193219


InChI Key	BKXIGVQZLPZYLM-UHFFFAOYSA-N
Smiles	O=C(O)CCCCCCCCCCCCCCC=1C=CC=CC1
InChI	InChI=1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)

InChI Key

BKXIGVQZLPZYLM-UHFFFAOYSA-N

Smiles

O=C(O)CCCCCCCCCCCCCCC=1C=CC=CC1

InChI

InChI=1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)

Property Name	Value
Molecular Formula	C21H34O2
Molecular Weight	318.26
AlogP	6.39
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	37.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H34O2

Molecular Weight

318.26

AlogP

6.39

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

37.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	40228-93-1
NORMAN SUSDAT
FDA SRS	18213V2KRN
PubChem	2737151

Resources

Reference

CAS NUMBER

40228-93-1

NORMAN SUSDAT

FDA SRS

18213V2KRN

PubChem

2737151

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

15-PHENYLPENTADECANOIC ACID

Structure

Physicochemical Descriptors

Cross References