EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9PAL4YV6C
EPA CompTox	DTXSID80883535

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9PAL4YV6C

EPA CompTox

DTXSID80883535


InChI Key	UGPWRRVOLLMHSC-UHFFFAOYSA-N
Smiles	C1=C(C=CC=C1C(C)(C)O)C(C)(C)O
InChI	InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3

InChI Key

UGPWRRVOLLMHSC-UHFFFAOYSA-N

Smiles

C1=C(C=CC=C1C(C)(C)O)C(C)(C)O

InChI

InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3

Property Name	Value
Molecular Formula	C12H18O2
Molecular Weight	194.13
AlogP	2.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18O2

Molecular Weight

194.13

AlogP

2.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1999-85-5
NORMAN SUSDAT
FDA SRS	G9PAL4YV6C
PubChem	74816
ChemSpider	67383.0

Resources

Reference

CAS NUMBER

1999-85-5

NORMAN SUSDAT

FDA SRS

G9PAL4YV6C

PubChem

74816

ChemSpider

67383.0

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

1,3-BENZENEDIMETHANOL, .ALPHA.1,.ALPHA.1,.ALPHA.3,.ALPHA.3-TETRAMETHYL-

Structure

Physicochemical Descriptors

Cross References