EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


InChI Key	ALNJHMJYOAZTPV-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O.C[N+](C)(C)C
InChI	InChI=1S/C39H34N10O13S4.C4H12N/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;1-5(2,3)4/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45);1-4H3/q;+1

InChI Key

ALNJHMJYOAZTPV-UHFFFAOYSA-N

Smiles

CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O.C[N+](C)(C)C

InChI

InChI=1S/C39H34N10O13S4.C4H12N/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;1-5(2,3)4/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45);1-4H3/q;+1

Property Name	Value
Molecular Formula	C43H46N11O13S4+
Molecular Weight	1052.22
AlogP	7.25
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	14.0
Polar Surface Area	365.14
Heavy Atoms	71.0

Property Name

Value

Molecular Formula

C43H46N11O13S4+

Molecular Weight

1052.22

AlogP

7.25

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

14.0

Polar Surface Area

365.14

Heavy Atoms

71.0

Resources	Reference
CAS NUMBER	131013-83-7
NORMAN SUSDAT
PubChem	57347848

Resources

Reference

CAS NUMBER

131013-83-7

NORMAN SUSDAT

PubChem

57347848

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

DIRECT YELLOW 86, TETRAMETHYLAMMONIUM SALT

Structure

Physicochemical Descriptors

Cross References