EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q75RU4N5EX
EPA CompTox	DTXSID30212654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q75RU4N5EX

EPA CompTox

DTXSID30212654


InChI Key	SMXZFLGIIZGAHU-UHFFFAOYSA-N
Smiles	CC(CCOC(=O)Cl)CCOC(=O)Cl
InChI	InChI=1S/C8H12Cl2O4/c1-6(2-4-13-7(9)11)3-5-14-8(10)12/h6H,2-5H2,1H3

InChI Key

SMXZFLGIIZGAHU-UHFFFAOYSA-N

Smiles

CC(CCOC(=O)Cl)CCOC(=O)Cl

InChI

InChI=1S/C8H12Cl2O4/c1-6(2-4-13-7(9)11)3-5-14-8(10)12/h6H,2-5H2,1H3

Property Name	Value
Molecular Formula	C8H12Cl2O4
Molecular Weight	242.01
AlogP	3.15
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H12Cl2O4

Molecular Weight

242.01

AlogP

3.15

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	63261-16-5
NORMAN SUSDAT
FDA SRS	Q75RU4N5EX
PubChem	6454566
ChemSpider	4956877.0

Resources

Reference

CAS NUMBER

63261-16-5

NORMAN SUSDAT

FDA SRS

Q75RU4N5EX

PubChem

6454566

ChemSpider

4956877.0

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

3-METHYLPENTANE-1,5-DIYL BIS(CHLOROFORMATE)

Structure

Physicochemical Descriptors

Cross References