EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9KSH93UAM4
EPA CompTox	DTXSID4052714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9KSH93UAM4

EPA CompTox

DTXSID4052714


InChI Key	PKIYFBICNICNGJ-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

InChI Key

PKIYFBICNICNGJ-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H22O4
Molecular Weight	278.15
AlogP	3.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	63.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H22O4

Molecular Weight

278.15

AlogP

3.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

63.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5393-19-1
NORMAN SUSDAT
FDA SRS	9KSH93UAM4
PubChem	79362
ChemSpider	71681.0

Resources

Reference

CAS NUMBER

5393-19-1

NORMAN SUSDAT

FDA SRS

9KSH93UAM4

PubChem

79362

ChemSpider

71681.0

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 PHTHALATE

Structure

Physicochemical Descriptors

Cross References