EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30170846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30170846


InChI Key	IHLDEDLAZNFOJB-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)CCCCC(=O)O
InChI	InChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)

InChI Key

IHLDEDLAZNFOJB-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)CCCCC(=O)O

InChI

InChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H26O4
Molecular Weight	258.18
AlogP	3.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	63.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H26O4

Molecular Weight

258.18

AlogP

3.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

63.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17961-12-5
NORMAN SUSDAT
PubChem	87374
ChemSpider	78817.0

Resources

Reference

CAS NUMBER

17961-12-5

NORMAN SUSDAT

PubChem

87374

ChemSpider

78817.0

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

OCTYL HYDROGEN ADIPATE

Structure

Physicochemical Descriptors

Cross References