EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CN97VR2PVN
EPA CompTox	DTXSID80183542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CN97VR2PVN

EPA CompTox

DTXSID80183542


InChI Key	HVQKGGXARPLXIR-UHFFFAOYSA-N
Smiles	CCCCOB(OCCCC)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-21-19(22(4,5)6)16-18(3)17-20(21)23(7,8)9/h16-17H,10-15H2,1-9H3

InChI Key

HVQKGGXARPLXIR-UHFFFAOYSA-N

Smiles

CCCCOB(OCCCC)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-21-19(22(4,5)6)16-18(3)17-20(21)23(7,8)9/h16-17H,10-15H2,1-9H3

Property Name	Value
Molecular Formula	C23H41B1O3
Molecular Weight	376.31
AlogP	6.59
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	27.69
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H41B1O3

Molecular Weight

376.31

AlogP

6.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

27.69

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	2929-85-3
NORMAN SUSDAT
FDA SRS	CN97VR2PVN
PubChem	76232
ChemSpider	68712.0

Resources

Reference

CAS NUMBER

2929-85-3

NORMAN SUSDAT

FDA SRS

CN97VR2PVN

PubChem

76232

ChemSpider

68712.0

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 2,6-DI-TERT-BUTYL-4-TOLYL ORTHOBORATE

Structure

Physicochemical Descriptors

Cross References