EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X33R8U0062
EPA CompTox	DTXSID2027963

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X33R8U0062

EPA CompTox

DTXSID2027963


InChI Key	IZUAKSAWRVFBPE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(C)C(O)=O
InChI	InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

InChI Key

IZUAKSAWRVFBPE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(C)C(O)=O

InChI

InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

Property Name	Value
Molecular Formula	C18H36O2
Molecular Weight	284.27
AlogP	6.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H36O2

Molecular Weight

284.27

AlogP

6.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	30399-84-9
NORMAN SUSDAT
FDA SRS	X33R8U0062
PubChem	5282646
ChemSpider	4445773.0

Resources

Reference

CAS NUMBER

30399-84-9

NORMAN SUSDAT

FDA SRS

X33R8U0062

PubChem

5282646

ChemSpider

4445773.0

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

ISOSTEARIC ACID

Structure

Physicochemical Descriptors

Cross References