EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4N5VD22JE5
EPA CompTox	DTXSID20179282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4N5VD22JE5

EPA CompTox

DTXSID20179282


InChI Key	LNKHFECVVLVFFE-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)

InChI Key

LNKHFECVVLVFFE-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H24O4
Molecular Weight	292.17
AlogP	4.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	63.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H24O4

Molecular Weight

292.17

AlogP

4.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

63.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	24539-59-1
NORMAN SUSDAT
FDA SRS	4N5VD22JE5
PubChem	90533
ChemSpider	81740.0

Resources

Reference

CAS NUMBER

24539-59-1

NORMAN SUSDAT

FDA SRS

4N5VD22JE5

PubChem

90533

ChemSpider

81740.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NONYL HYDROGEN PHTHALATE

Structure

Physicochemical Descriptors

Cross References