EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TNH9CR5Y5H
EPA CompTox	DTXSID50197939

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TNH9CR5Y5H

EPA CompTox

DTXSID50197939


InChI Key	ULVHAZFBJJXIDO-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(C(=O)O)c(c1)C(C)C
InChI	InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)

InChI Key

ULVHAZFBJJXIDO-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(C(=O)O)c(c1)C(C)C

InChI

InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H24O2
Molecular Weight	248.18
AlogP	4.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H24O2

Molecular Weight

248.18

AlogP

4.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	49623-71-4
NORMAN SUSDAT
FDA SRS	TNH9CR5Y5H
PubChem	96214
ChemSpider	86855.0

Resources

Reference

CAS NUMBER

49623-71-4

NORMAN SUSDAT

FDA SRS

TNH9CR5Y5H

PubChem

96214

ChemSpider

86855.0

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

2,4,6-TRIS(1-METHYLETHYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References