EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4ZK9T6U1F5
EPA CompTox	DTXSID001018290

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4ZK9T6U1F5

EPA CompTox

DTXSID001018290


InChI Key	MEHUJCGAYMDLEL-UHFFFAOYSA-N
Smiles	OCCCCCCC(O)C(O)CCCCCCCC(O)=O
InChI	InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

InChI Key

MEHUJCGAYMDLEL-UHFFFAOYSA-N

Smiles

OCCCCCCC(O)C(O)CCCCCCCC(O)=O

InChI

InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

Property Name	Value
Molecular Formula	C16H32O5
Molecular Weight	304.22
AlogP	2.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	97.99
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H32O5

Molecular Weight

304.22

AlogP

2.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

97.99

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	17941-34-3
NORMAN SUSDAT
FDA SRS	4ZK9T6U1F5
PubChem	10790
ChemSpider	10334.0

Resources

Reference

CAS NUMBER

17941-34-3

NORMAN SUSDAT

FDA SRS

4ZK9T6U1F5

PubChem

10790

ChemSpider

10334.0

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

ALEURITIC ACID

Structure

Physicochemical Descriptors

Cross References