EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PD7M4BT88J
EPA CompTox	DTXSID60195284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PD7M4BT88J

EPA CompTox

DTXSID60195284


InChI Key	IHEJEKZAKSNRLY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)

InChI Key

IHEJEKZAKSNRLY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)

Property Name	Value
Molecular Formula	C29H58O2
Molecular Weight	438.44
AlogP	10.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	27.0
Polar Surface Area	37.3
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H58O2

Molecular Weight

438.44

AlogP

10.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

27.0

Polar Surface Area

37.3

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	4250-38-8
NORMAN SUSDAT
FDA SRS	PD7M4BT88J
PubChem	20245
ChemSpider	19071.0

Resources

Reference

CAS NUMBER

4250-38-8

NORMAN SUSDAT

FDA SRS

PD7M4BT88J

PubChem

20245

ChemSpider

19071.0

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

NONACOSANOIC ACID

Structure

Physicochemical Descriptors

Cross References