EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C48SV7QZZ6
EPA CompTox	DTXSID2070843

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C48SV7QZZ6

EPA CompTox

DTXSID2070843


InChI Key	KWNLPAQLPZUUKG-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOC(=O)c1c(cccc1)C(=O)OCCS
InChI	InChI=1S/C18H26O4S/c1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23/h5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3

InChI Key

KWNLPAQLPZUUKG-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOC(=O)c1c(cccc1)C(=O)OCCS

InChI

InChI=1S/C18H26O4S/c1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23/h5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3

Property Name	Value
Molecular Formula	C18H26O4S1
Molecular Weight	338.16
AlogP	4.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H26O4S1

Molecular Weight

338.16

AlogP

4.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	67907-16-8
NORMAN SUSDAT
FDA SRS	C48SV7QZZ6
PubChem	106126
ChemSpider	73119.0

Resources

Reference

CAS NUMBER

67907-16-8

NORMAN SUSDAT

FDA SRS

C48SV7QZZ6

PubChem

106126

ChemSpider

73119.0

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

2-MERCAPTOETHYL ISOOCTYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References