EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5319YP21S
EPA CompTox	DTXSID20169168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5319YP21S

EPA CompTox

DTXSID20169168


InChI Key	GXXNMQBOGJLFAY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(29)24-21-18-17-20-23(24)25(27)28/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)

InChI Key

GXXNMQBOGJLFAY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(29)24-21-18-17-20-23(24)25(27)28/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C26H42O4
Molecular Weight	418.31
AlogP	7.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	63.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H42O4

Molecular Weight

418.31

AlogP

7.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

63.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	17181-26-9
NORMAN SUSDAT
FDA SRS	K5319YP21S
PubChem	86978
ChemSpider	77218.0

Resources

Reference

CAS NUMBER

17181-26-9

NORMAN SUSDAT

FDA SRS

K5319YP21S

PubChem

86978

ChemSpider

77218.0

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...

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Last update: Monday, 3 November 2025

OCTADECYL HYDROGEN PHTHALATE

Structure

Physicochemical Descriptors

Cross References