EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10199570

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10199570


InChI Key	CAZKHBNCZSWFFM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)

InChI Key

CAZKHBNCZSWFFM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C19H28O4
Molecular Weight	320.2
AlogP	5.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	63.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H28O4

Molecular Weight

320.2

AlogP

5.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

63.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	51622-03-8
NORMAN SUSDAT
PubChem	103921
ChemSpider	93824.0

Resources

Reference

CAS NUMBER

51622-03-8

NORMAN SUSDAT

PubChem

103921

ChemSpider

93824.0

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

UNDECYL HYDROGEN PHTHALATE

Structure

Physicochemical Descriptors

Cross References