EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S288G7ZVB2
EPA CompTox	DTXSID4071184

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S288G7ZVB2

EPA CompTox

DTXSID4071184


InChI Key	FABFFRBRJHMMPT-UHFFFAOYSA-N
Smiles	Cc1cc(OB(Oc2cc(C)c(Cl)c(C)c2)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl
InChI	InChI=1S/C24H24BCl3O3/c1-13-7-19(8-14(2)22(13)26)29-25(30-20-9-15(3)23(27)16(4)10-20)31-21-11-17(5)24(28)18(6)12-21/h7-12H,1-6H3

InChI Key

FABFFRBRJHMMPT-UHFFFAOYSA-N

Smiles

Cc1cc(OB(Oc2cc(C)c(Cl)c(C)c2)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl

InChI

InChI=1S/C24H24BCl3O3/c1-13-7-19(8-14(2)22(13)26)29-25(30-20-9-15(3)23(27)16(4)10-20)31-21-11-17(5)24(28)18(6)12-21/h7-12H,1-6H3

Property Name	Value
Molecular Formula	C24H24B1Cl3O3
Molecular Weight	476.09
AlogP	8.02
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H24B1Cl3O3

Molecular Weight

476.09

AlogP

8.02

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	68141-09-3
NORMAN SUSDAT
FDA SRS	S288G7ZVB2
PubChem	109635
ChemSpider	98536.0

Resources

Reference

CAS NUMBER

68141-09-3

NORMAN SUSDAT

FDA SRS

S288G7ZVB2

PubChem

109635

ChemSpider

98536.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4-CHLORO-3,5-DIMETHYL-, TRIESTER WITH BORIC ACID (H3BO3)

Structure

Physicochemical Descriptors

Cross References