EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40896984

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40896984


InChI Key	XVAMCHGMPYWHNL-UHFFFAOYSA-N
Smiles	COC1=CC=C(C=C1)C1=NC(=NC(=N1)C1=C(C=C(C=C1)OCC(CCCC)CC)O)C1=C(C=C(C=C1)OCC(CCCC)CC)O
InChI	InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

InChI Key

XVAMCHGMPYWHNL-UHFFFAOYSA-N

Smiles

COC1=CC=C(C=C1)C1=NC(=NC(=N1)C1=C(C=C(C=C1)OCC(CCCC)CC)O)C1=C(C=C(C=C1)OCC(CCCC)CC)O

InChI

InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

Property Name	Value
Molecular Formula	C38H49N3O5
Molecular Weight	627.37
AlogP	9.48
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	106.82
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H49N3O5

Molecular Weight

627.37

AlogP

9.48

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

106.82

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	187393-00-6
NORMAN SUSDAT
PubChem	135487856
ChemSpider	10645286.0

Resources

Reference

CAS NUMBER

187393-00-6

NORMAN SUSDAT

PubChem

135487856

ChemSpider

10645286.0

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

2,2'-[6-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIYL]BIS{5-[(2-ETHYLHEXYL)OXY]PHENOL}

Structure

Physicochemical Descriptors

Cross References