EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U49LID4UYJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U49LID4UYJ


InChI Key	OKACKALPXHBEMA-UHFFFAOYSA-N
Smiles	OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2

InChI Key

OKACKALPXHBEMA-UHFFFAOYSA-N

Smiles

OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2

Property Name	Value
Molecular Formula	C13H16Cl12O8
Molecular Weight	719.71
AlogP	4.79
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	117.84
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C13H16Cl12O8

Molecular Weight

719.71

AlogP

4.79

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

117.84

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	78-12-6
NORMAN SUSDAT
FDA SRS	U49LID4UYJ

Resources

Reference

CAS NUMBER

78-12-6

NORMAN SUSDAT

FDA SRS

U49LID4UYJ

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...

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Last update: Monday, 3 November 2025

PENTAERYTHRITOL CHLORAL

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