EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6X4F561V3W
EPA CompTox	DTXSID80905120

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6X4F561V3W

EPA CompTox

DTXSID80905120


InChI Key	TVHAZVBUYQMHBC-SNHXEXRGSA-N
Smiles	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O
InChI	InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1

InChI Key

TVHAZVBUYQMHBC-SNHXEXRGSA-N

Smiles

CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O

InChI

InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1

Property Name	Value
Molecular Formula	C22H38O5
Molecular Weight	382.27
AlogP	4.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	94.83
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H38O5

Molecular Weight

382.27

AlogP

4.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

94.83

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	120373-36-6
NORMAN SUSDAT
FDA SRS	6X4F561V3W
PubChem	5311236

Resources

Reference

CAS NUMBER

120373-36-6

NORMAN SUSDAT

FDA SRS

6X4F561V3W

PubChem

5311236

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

UNOPROSTONE

Structure

Physicochemical Descriptors

Cross References