EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7Z46U64B61
EPA CompTox	DTXSID90870739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7Z46U64B61

EPA CompTox

DTXSID90870739


InChI Key	ROXLYQQDLJJEBE-UHFFFAOYSA-N
Smiles	C=1C(=C(C=C(C1C(C)C)C(C)C)C(C)C)C(C)C
InChI	InChI=1/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3

InChI Key

ROXLYQQDLJJEBE-UHFFFAOYSA-N

Smiles

C=1C(=C(C=C(C1C(C)C)C(C)C)C(C)C)C(C)C

InChI

InChI=1/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3

Property Name	Value
Molecular Formula	C18H30
Molecular Weight	246.23
AlogP	6.18
Number of Rotational Bond	4.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C18H30

Molecular Weight

246.23

AlogP

6.18

Number of Rotational Bond

4.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	635-11-0
NORMAN SUSDAT
FDA SRS	7Z46U64B61
PubChem	69456

Resources

Reference

CAS NUMBER

635-11-0

NORMAN SUSDAT

FDA SRS

7Z46U64B61

PubChem

69456

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

1,2,4,5-TETRAISOPROPYLBENZENE

Structure

Physicochemical Descriptors

Cross References