EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CXG74X78HT
EPA CompTox	DTXSID80916453

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CXG74X78HT

EPA CompTox

DTXSID80916453


InChI Key	ACGSLLPQEVTPIJ-UHFFFAOYSA-N
Smiles	O=CCC1=CC=C(C=C1C)C(C)(C)C
InChI	InChI=1/C13H18O/c1-10-9-12(13(2,3)4)6-5-11(10)7-8-14/h5-6,8-9H,7H2,1-4H3

InChI Key

ACGSLLPQEVTPIJ-UHFFFAOYSA-N

Smiles

O=CCC1=CC=C(C=C1C)C(C)(C)C

InChI

InChI=1/C13H18O/c1-10-9-12(13(2,3)4)6-5-11(10)7-8-14/h5-6,8-9H,7H2,1-4H3

Property Name	Value
Molecular Formula	C13H18O
Molecular Weight	190.14
AlogP	3.03
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O

Molecular Weight

190.14

AlogP

3.03

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94108-57-3
NORMAN SUSDAT
FDA SRS	CXG74X78HT
PubChem	16205980

Resources

Reference

CAS NUMBER

94108-57-3

NORMAN SUSDAT

FDA SRS

CXG74X78HT

PubChem

16205980

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

(4-TERT-BUTYL-O-TOLYL)ACETALDEHYDE

Structure

Physicochemical Descriptors

Cross References