EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	KDDJWEAMHMYOOK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N
InChI	InChI=1S/C18H30O3S.C12H12N4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-8H,13-14H2

InChI Key

KDDJWEAMHMYOOK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N

InChI

InChI=1S/C18H30O3S.C12H12N4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-8H,13-14H2

Property Name	Value
Molecular Formula	C30H42N4O3S
Molecular Weight	538.3
AlogP	8.66
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	131.13
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H42N4O3S

Molecular Weight

538.3

AlogP

8.66

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

131.13

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	63681-54-9
NORMAN SUSDAT
PubChem	6454693

Resources

Reference

CAS NUMBER

63681-54-9

NORMAN SUSDAT

PubChem

6454693

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

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH4-(PHENYLAZO)-1,3-BENZENEDIAMINE (1:1)

Structure

Physicochemical Descriptors

Cross References