EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T9B8SCS6G3
EPA CompTox	DTXSID3062788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T9B8SCS6G3

EPA CompTox

DTXSID3062788


InChI Key	CZYWSKLOYGOGRT-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCCC
InChI	InChI=1S/C16H18Cl4O4/c1-3-5-7-23-15(21)9-10(16(22)24-8-6-4-2)12(18)14(20)13(19)11(9)17/h3-8H2,1-2H3

InChI Key

CZYWSKLOYGOGRT-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCCC

InChI

InChI=1S/C16H18Cl4O4/c1-3-5-7-23-15(21)9-10(16(22)24-8-6-4-2)12(18)14(20)13(19)11(9)17/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C16H18Cl4O4
Molecular Weight	414.0
AlogP	6.21
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H18Cl4O4

Molecular Weight

414.0

AlogP

6.21

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3015-66-5
NORMAN SUSDAT
FDA SRS	T9B8SCS6G3
PubChem	76389
ChemSpider	68864.0

Resources

Reference

CAS NUMBER

3015-66-5

NORMAN SUSDAT

FDA SRS

T9B8SCS6G3

PubChem

76389

ChemSpider

68864.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIBUTYL TETRACHLOROPHTHALATE

Structure

Physicochemical Descriptors

Cross References