EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J651EHI78N
EPA CompTox	DTXSID501043355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J651EHI78N

EPA CompTox

DTXSID501043355


InChI Key	JERCJPRNXXOPNI-UHFFFAOYSA-N
Smiles	CCCCCC(C)(O)CCC1CCC(=O)C1CCCCCCC(O)=O
InChI	InChI=1S/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)

InChI Key

JERCJPRNXXOPNI-UHFFFAOYSA-N

Smiles

CCCCCC(C)(O)CCC1CCC(=O)C1CCCCCCC(O)=O

InChI

InChI=1S/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H38O4
Molecular Weight	354.28
AlogP	5.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	74.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H38O4

Molecular Weight

354.28

AlogP

5.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

74.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	33813-84-2
NORMAN SUSDAT
FDA SRS	J651EHI78N

Resources

Reference

CAS NUMBER

33813-84-2

NORMAN SUSDAT

FDA SRS

J651EHI78N

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

DEPROSTIL

Structure

Physicochemical Descriptors

Cross References